2-(1-amino-2,2,2-trifluoroethyl)-3,4-difluoroaniline

• ChemBase ID: 807053
• Molecular Formular: C8H7F5N2
• Molecular Mass: 226.146596
• Monoisotopic Mass: 226.05293933
• SMILES: Nc1c(c(c(cc1)F)F)C(C(F)(F)F)N
• Canonical SMILES: Nc1ccc(c(c1C(C(F)(F)F)N)F)F
• InChI: InChI=1S/C8H7F5N2/c9-3-1-2-4(14)5(6(3)10)7(15)8(11,12)13/h1-2,7H,14-15H2
• InChIKey: YXTYJUWWNHLOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-amino-2,2,2-trifluoroethyl)-3,4-difluoroaniline
• IUPAC Traditional name: 2-(1-amino-2,2,2-trifluoroethyl)-3,4-difluoroaniline
• Synonyms: 2-(1-AMINO-2,2,2-TRIFLUORO-ETHYL)-3,4-DIFLUORO-PHENYLAMINE

Database IDs

• CAS Number: 886370-51-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5573988
• LogD (pH = 7.4): 1.57019
• Log P: 1.5703555
• Molar Refractivity: 44.7849 cm^3
• Polarizability: 15.797419 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%