1-[2-amino-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97807
• Molecular Formular: C9H5F6NO
• Molecular Mass: 257.1325192
• Monoisotopic Mass: 257.02753311
• SMILES: O=C(c1cc(ccc1N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F6NO/c10-8(11,12)4-1-2-6(16)5(3-4)7(17)9(13,14)15/h1-3H,16H2
• InChIKey: GKGJOBCKNGVLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[2-amino-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
• Synonyms: 2-(Trifluoroacetyl)-4-(trifluoromethyl)aniline; 1-[2-Amino-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethan-1-one; 4-Amino-3-(trifluoroacetyl)benzotrifluoride; 2'-Amino-2,2,2-trifluoro-5'-(trifluoromethyl)acetophenone

Database IDs

• PubChem SID: 162105032
• PubChem CID: 46838803

CALCULATED PROPERTIES

• Acid pKa: 19.343014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3621275
• LogD (pH = 7.4): 3.3621442
• Log P: 3.3621445
• Molar Refractivity: 48.1451 cm^3
• Polarizability: 16.346647 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true