4-(1-amino-2,2,2-trifluoroethyl)aniline

• ChemBase ID: 807119
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: Nc1ccc(cc1)C(C(F)(F)F)N
• Canonical SMILES: NC(C(F)(F)F)c1ccc(cc1)N
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,7H,12-13H2
• InChIKey: OBHDPXUAHBSVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-amino-2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 4-(1-amino-2,2,2-trifluoroethyl)aniline
• Synonyms: 4-(1-AMINO-2,2,2-TRIFLUORO-ETHYL)-PHENYLAMINE

Database IDs

• CAS Number: 886371-51-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1729668
• LogD (pH = 7.4): 1.2833693
• Log P: 1.2849516
• Molar Refractivity: 44.3521 cm^3
• Polarizability: 15.980983 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%