1-[(4-chlorophenyl)methyl]piperidin-4-amine; trifluoroacetic acid

• ChemBase ID: 250235
• Molecular Formular: C14H18ClF3N2O2
• Molecular Mass: 338.7531296
• Monoisotopic Mass: 338.10089017
• SMILES: C(C(=O)O)(F)(F)F.N1(Cc2ccc(Cl)cc2)CCC(CC1)N
• Canonical SMILES: OC(=O)C(F)(F)F.NC1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H17ClN2.C2HF3O2/c13-11-3-1-10(2-4-11)9-15-7-5-12(14)6-8-15;3-2(4,5)1(6)7/h1-4,12H,5-9,14H2;(H,6,7)
• InChIKey: OALRRWRZHRJPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperidin-4-amine; trifluoroacetic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperidin-4-amine; trifluoroacetic acid
• Synonyms: 1-(4-chlorobenzyl)piperidin-4-amine trifluoroacetate

Database IDs

• CAS Number: 78471-44-0
• MDL Number: MFCD07343994
• PubChem SID: 164306145
• PubChem CID: 16254340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7435367
• LogD (pH = 7.4): -1.1047461
• Log P: 1.7298651
• Molar Refractivity: 64.7873 cm^3
• Polarizability: 25.563103 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%
• Salt Data: CF3COOH