2-amino-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 94594
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: Nc1c(cccc1C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2
• InChIKey: UHOSMRSMWHLHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-amino-3-(trifluoromethyl)benzonitrile
• Synonyms: 2-Amino-3-trifluoromethylbenzonitrile; 2-Amino-3-(trifluoromethyl)benzonitrile 98%

Database IDs

• CAS Number: 58458-14-3
• MDL Number: MFCD04972665
• PubChem SID: 162081248
• PubChem CID: 73868

CALCULATED PROPERTIES

• Acid pKa: 16.669847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8782604
• LogD (pH = 7.4): 1.8782644
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.534502 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant