3-[3-(trifluoromethyl)phenyl]aniline

• ChemBase ID: 19405
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: C(c1cc(c2cc(N)ccc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N/c14-13(15,16)11-5-1-3-9(7-11)10-4-2-6-12(17)8-10/h1-8H,17H2
• InChIKey: STZPUMRJVDKRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]aniline
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]aniline
• Synonyms: 3'-(Trifluoromethyl)[1,1'-biphenyl]-3-amine

Database IDs

• CAS Number: 400749-02-2
• MDL Number: MFCD03424670
• PubChem SID: 160982712
• PubChem CID: 2760745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6604068
• LogD (pH = 7.4): 3.6692793
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.325941 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false