3-amino-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 287806
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: Nc1c(ccc(c1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)N)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-3H,13H2
• InChIKey: CZYRYIJZODSVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-amino-4-(trifluoromethyl)benzonitrile
• Synonyms: 3-Amino-4-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 1220630-83-0
• PubChem SID: 180673337
• PubChem CID: 52987954

CALCULATED PROPERTIES

• Acid pKa: 19.087132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.878257
• LogD (pH = 7.4): 1.8782644
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.533431 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%