3-amino-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 287778
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: N#Cc1cc(C(F)(F)F)cc(N)c1
• Canonical SMILES: N#Cc1cc(N)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3H,13H2
• InChIKey: UMUDGXVSXIXLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)benzonitrile
• Synonyms: 3-Amino-5-trifluoromethylbenzonitrile

Database IDs

• CAS Number: 49674-28-4
• PubChem SID: 180673309
• PubChem CID: 22502264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.878195
• LogD (pH = 7.4): 1.8782637
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.532776 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%