{2-[3-(trifluoromethyl)phenyl]phenyl}methanamine

• ChemBase ID: 19479
• Molecular Formular: C14H12F3N
• Molecular Mass: 251.2469896
• Monoisotopic Mass: 251.09218405
• SMILES: C(c1cc(c2ccccc2CN)ccc1)(F)(F)F
• Canonical SMILES: NCc1ccccc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N/c15-14(16,17)12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18/h1-8H,9,18H2
• InChIKey: HELJHEYXZQTZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(trifluoromethyl)phenyl]phenyl}methanamine
• IUPAC Traditional name: {2-[3-(trifluoromethyl)phenyl]phenyl}methanamine
• Synonyms: [3'-(Trifluoromethyl)[1,1'-biphenyl]-2-yl]-methanamine

Database IDs

• MDL Number: MFCD05978895
• PubChem SID: 160982786
• PubChem CID: 1392263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.62142754
• LogD (pH = 7.4): 1.4196426
• Log P: 3.624088
• Molar Refractivity: 65.6413 cm^3
• Polarizability: 25.531212 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false