4-(4-Chlorophenyl)-alpha-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol

HCID 119265

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Basic information

CAS: 136271-60-8
Standard SMILES: OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Molecular formula: C21H25ClFNO2
Average molar mass: 377.9 g/mol
Monoisotopic mass: 377.15578494

Overview

Hydroxyhaloperidol is a member of piperidines.

Names & identifiers

Preferred name: 4-(4-Chlorophenyl)-alpha-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol
IUPAC: 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
English name: HALOPERIDOL METABOLITE II
Molecular formula: C21H25ClFNO2
Molecular weight: 377.88

Names & synonyms

34104-67-1Dihydrohaloperidol4-(4-chlorophenyl)-alpha-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanolD9M1Q7KW8UR-25721-Piperidinebutanol, 4-(4-chlorophenyl)-alpha-(4-fluorophenyl)-4-hydroxy-RefChem:912179Reduced haloperidolHydroxyhaloperidolHALOPERIDOL METABOLITE II4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-olCHEMBL1036

Show more names

R 2572Aids001752Aids-001752Hydroxy-haloperidolHaloperidol Impurity 7Haloperidol Impurity 35Haloperidol reduced formHaloperidol 13C6 reduced formReduced Haloperidol in MethanolHaloperidol Impurity 1(Reduced Haloperidol)

MLS000069356MFCD00055102SMR0000586751-Piperidinebutanol, 4-(4-chlorophenyl)-.alpha.-(4-fluorophenyl)-4-hydroxy-4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxy-butyl]piperidin-4-ol136271-60-8C21H25ClFNO24-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-hydroxybutyl)piperidin-4-ol

Database identifiers

CAS: 136271-60-8、34104-67-1
PubChem CID: 119265
DTXSID: DTXSID80929321
ChEMBL: CHEMBL1036
ChEBI: CHEBI:177583
UNII: D9M1Q7KW8U
Nikkaji: J31.369F

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 43.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 414

Experimental & physicochemical properties

LogP3.26

Collision Cross Section195.78 Å² [M+H]+

Physicochemical properties

Melting point: 125 · 125-127°C
storage temp.: Refrigerator
solubility: 10 mg/mL · DMSO: soluble10mg/mL
form: neat &_& solid
color: white
Major Application: forensics and toxicologypharmaceutical (small molecule)veterinary
InChI: 1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
SMILES: OC(CCCN1CCC(O)(CC1)c2ccc(Cl)cc2)c3ccc(F)cc3
FDA UNII: 9 M1Q7KW8U · D9M1Q7KW8U
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids