4-[3-(trifluoromethyl)phenyl]piperidine hydrochloride

• ChemBase ID: 19452
• Molecular Formular: C12H15ClF3N
• Molecular Mass: 265.7024096
• Monoisotopic Mass: 265.08451183
• SMILES: c1(cccc(c1)C(F)(F)F)C1CCNCC1.Cl
• Canonical SMILES: FC(c1cccc(c1)C1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3N.ClH/c13-12(14,15)11-3-1-2-10(8-11)9-4-6-16-7-5-9;/h1-3,8-9,16H,4-7H2;1H
• InChIKey: OGZONGZRKSIERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]piperidine hydrochloride
• Synonyms: 4-[3-(Trifluoromethyl)phenyl]piperidine hydrochloride

Database IDs

• CAS Number: 6652-16-0
• MDL Number: MFCD02178913
• PubChem SID: 160982759
• PubChem CID: 22252849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26519832
• LogD (pH = 7.4): 0.40098447
• Log P: 2.956159
• Molar Refractivity: 57.4527 cm^3
• Polarizability: 21.270496 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false