N-phenyl-3-(trifluoromethyl)aniline

• ChemBase ID: 797433
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: N(c1cc(ccc1)C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(c1cccc(c1)Nc1ccccc1)(F)F
• InChI: InChI=1S/C13H10F3N/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,17H
• InChIKey: WJCRAVDPIMWFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-phenyl-3-(trifluoromethyl)aniline
• Synonyms: N-Phenyl-3-(trifluoroMethyl)aniline

Database IDs

• CAS Number: 101-23-5

CALCULATED PROPERTIES

• Acid pKa: 19.980486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2910175
• LogD (pH = 7.4): 4.29102
• Log P: 4.29102
• Molar Refractivity: 60.5179 cm^3
• Polarizability: 22.046402 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%