4-[(3-fluorophenyl)methyl]piperidine hydrochloride

• ChemBase ID: 259634
• Molecular Formular: C12H17ClFN
• Molecular Mass: 229.7214832
• Monoisotopic Mass: 229.10335545
• SMILES: N1CCC(Cc2cc(F)ccc2)CC1.Cl
• Canonical SMILES: Fc1cccc(c1)CC1CCNCC1.Cl
• InChI: InChI=1S/C12H16FN.ClH/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;/h1-3,9-10,14H,4-8H2;1H
• InChIKey: XZRQMBCQGGXDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]piperidine hydrochloride
• Synonyms: 4-[(3-fluorophenyl)methyl]piperidine hydrochloride; 4-(3-FLUORO-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 193357-21-0
• MDL Number: MFCD08669673
• PubChem SID: 164315544
• PubChem CID: 17039493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.56598496
• LogD (pH = 7.4): -0.109075055
• Log P: 2.6655812
• Molar Refractivity: 56.2964 cm^3
• Polarizability: 21.746103 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%; 98%