(-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine (CED0073068)

Record Information

Version

1.0

Creation Date

2016-06-03 12:16:34 UTC

Update Date

2026-03-26 21:34:23 UTC

SynCED ID

CED0073068

Secondary Accession Numbers

CHEM044466

Identification

Common Name

(-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine

Class

Small Molecule

Description

(-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine belongs to the phenylpiperidines, a subclass of piperidines within the organic compounds. This organoheterocyclic compound has the chemical formula C13H19FNO and an average molecular weight of 224.30 g/mol. It has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₉FNO

Average Molecular Mass

224.299 g/mol

Monoisotopic Mass

224.145 g/mol

CAS Registry Number

105812-81-5

IUPAC Name

(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidin-1-ium

Traditional Name

(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidin-1-ium

SMILES

[H][C@@]1(CO)C[NH+](C)CC[C@@]1([H])C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/p+1/t11-,13-/m0/s1

InChI Key

CXRHUYYZISIIMT-AAEUAGOBSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Aralkylamine
Halobenzene
Fluorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Alcohol
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	1.57	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.31 m³·mol⁻¹	ChemAxon
Polarizability	24.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-0190000000-f5e840266cdddd6eb2d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1960000000-626a27e4d63a2662f9d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022i-3900000000-7503ce9ff4278780d2d9	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
237.0 Log mg/kg [130:420]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.304 Statistical Significance 0.1173 Supporting Reference Compounds 506 E-value 913.016
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.295 Low confidence Statistical Significance 0.0576 Supporting Reference Compounds 203 E-value 448.334
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.295 Low confidence Statistical Significance 0.0867 Supporting Reference Compounds 297 E-value 674.953
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.295 Low confidence Statistical Significance 0.4699 Supporting Reference Compounds 1130 E-value 3658.29
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.295 Low confidence Statistical Significance 0.2208 Supporting Reference Compounds 562 E-value 1719.14
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.295 Low confidence Statistical Significance 0.2167 Supporting Reference Compounds 593 E-value 1687.3
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.295 Low confidence Statistical Significance 0.1773 Supporting Reference Compounds 451 E-value 1380.58
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.295 Low confidence Statistical Significance 0.1845 Supporting Reference Compounds 385 E-value 1436.55
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.295 Low confidence Statistical Significance 0.0438 Supporting Reference Compounds 112 E-value 340.902
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.253 Low confidence Statistical Significance 0.3311 Supporting Reference Compounds 861 E-value 2577.67
Click to view 3D structure	Beta-adrenergic receptor kinase 1	P25098	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.295 Low confidence Statistical Significance 0.0507 Supporting Reference Compounds 76 E-value 394.54
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.253 Low confidence Statistical Significance 0.3976 Supporting Reference Compounds 1103 E-value 3094.97
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.241 Low confidence Statistical Significance 0.4007 Supporting Reference Compounds 955 E-value 3119.18
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.295 Low confidence Statistical Significance 0.261 Supporting Reference Compounds 536 E-value 2032.1
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.295 Low confidence Statistical Significance 0.211 Supporting Reference Compounds 380 E-value 1642.54
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.241 Low confidence Statistical Significance 0.2549 Supporting Reference Compounds 528 E-value 1984.07
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.253 Low confidence Statistical Significance 0.2436 Supporting Reference Compounds 425 E-value 1896.33
Click to view 3D structure	Beta-adrenergic receptor kinase 1	P21146	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.295 Low confidence Statistical Significance 0.0083 Supporting Reference Compounds 16 E-value 64.3035
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.253 Low confidence Statistical Significance 0.4515 Supporting Reference Compounds 823 E-value 3514.97
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.295 Low confidence Statistical Significance 0.7513 Supporting Reference Compounds 1498 E-value 5849.05
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.241 Low confidence Statistical Significance 0.4831 Supporting Reference Compounds 953 E-value 3760.74
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.295 Low confidence Statistical Significance 0.2753 Supporting Reference Compounds 310 E-value 2142.88
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.253 Low confidence Statistical Significance 0.3906 Supporting Reference Compounds 524 E-value 3040.79
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.295 Low confidence Statistical Significance 0.3781 Supporting Reference Compounds 541 E-value 2943.79
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.241 Low confidence Statistical Significance 0.1708 Supporting Reference Compounds 207 E-value 1329.59