(4-chlorophenyl)[4-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 246793
• Molecular Formular: C14H11ClF3N
• Molecular Mass: 285.6920496
• Monoisotopic Mass: 285.0532117
• SMILES: C(c1ccc(C(c2ccc(cc2)Cl)N)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C14H11ClF3N/c15-12-7-3-10(4-8-12)13(19)9-1-5-11(6-2-9)14(16,17)18/h1-8,13H,19H2
• InChIKey: UZRCQRBBNQCEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)[4-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: (4-chlorophenyl)[4-(trifluoromethyl)phenyl]methanamine
• Synonyms: (4-chlorophenyl)[4-(trifluoromethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12621309
• PubChem SID: 164302703
• PubChem CID: 43185145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4740809
• LogD (pH = 7.4): 2.8218846
• Log P: 4.3651476
• Molar Refractivity: 69.5927 cm^3
• Polarizability: 26.165228 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 4.038

Product Information

• Purity: 95%