4-[(4-fluorophenyl)methyl]piperidine

• ChemBase ID: 4763
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: Fc1ccc(CC2CCNCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCNCC1
• InChI: InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
• InChIKey: JLAKCHGEEBPDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]piperidine; 4-(4-fluorobenzyl)piperidine
• Synonyms: 4-(4-FLUOROBENZYL)PIPERIDINE; 4-[(4-fluorophenyl)methyl]piperidine; 4-(4'-Fluorobenzyl)piperidine

Database IDs

• CAS Number: 92822-02-1
• MDL Number: MFCD03839825
• PubChem SID: 160968195; 99443581
• PubChem CID: 3699841

CALCULATED PROPERTIES

JChem

• 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: 21.745716 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.73
• LOG S: -3.88
• Solubility (Water): 2.56e-02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%; 98%

DETAILS

DrugBank - DB07110

Drug information: experimental