4-amino-3-(trifluoroacetyl)benzonitrile

• ChemBase ID: 97798
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: O=C(c1cc(ccc1N)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)C(F)(F)F)N
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)8(15)6-3-5(4-13)1-2-7(6)14/h1-3H,14H2
• InChIKey: LDPFSIAYFCVPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(trifluoroacetyl)benzonitrile
• IUPAC Traditional name: 4-amino-3-(trifluoroacetyl)benzonitrile
• Synonyms: 2'-Amino-5'-cyano-2,2,2-trifluoroacetophenone; 4-Cyano-2-(trifluoroacetyl)aniline; 1-(2-Amino-5-cyanophenyl)-2,2,2-trifluoroethan-1-one; 4-Amino-3-(trifluoroacetyl)benzonitrile

Database IDs

• PubChem SID: 162105063
• PubChem CID: 46850301

CALCULATED PROPERTIES

• Acid pKa: 16.962036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.340392
• LogD (pH = 7.4): 2.340392
• Log P: 2.340392
• Molar Refractivity: 47.893 cm^3
• Polarizability: 16.519266 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true