4-[2-(trifluoromethyl)phenyl]piperidine hydrochloride

• ChemBase ID: 238728
• Molecular Formular: C12H15ClF3N
• Molecular Mass: 265.7024096
• Monoisotopic Mass: 265.08451183
• SMILES: C(c1c(C2CCNCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1C1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3N.ClH/c13-12(14,15)11-4-2-1-3-10(11)9-5-7-16-8-6-9;/h1-4,9,16H,5-8H2;1H
• InChIKey: BZYIRYKJNSACFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenyl]piperidine hydrochloride
• Synonyms: 4-[2-(trifluoromethyl)phenyl]piperidine hydrochloride; 4-(2-(Trifluoromethyl)phenyl)piperidine hydrochloride

Database IDs

• CAS Number: 255051-14-0
• MDL Number: MFCD02178914
• PubChem SID: 164294638
• PubChem CID: 21936970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26331282
• LogD (pH = 7.4): 0.43207043
• Log P: 2.956159
• Molar Refractivity: 57.4527 cm^3
• Polarizability: 21.271275 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%; 95+%