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

• ChemBase ID: 19454
• Molecular Formular: C12H15ClF3N
• Molecular Mass: 265.7024096
• Monoisotopic Mass: 265.08451183
• SMILES: c1(ccc(cc1)C(F)(F)F)C1CCNCC1.Cl
• Canonical SMILES: FC(c1ccc(cc1)C1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3N.ClH/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10;/h1-4,10,16H,5-8H2;1H
• InChIKey: KURKYPUJETYTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 574008-73-4
• MDL Number: MFCD02178912
• PubChem SID: 160982761
• PubChem CID: 45073796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.26570058
• LogD (pH = 7.4): 0.39233622
• Log P: 2.956159
• Molar Refractivity: 57.4527 cm^3
• Polarizability: 21.270393 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%