4-amino-3,5-bis(trifluoromethyl)benzonitrile

• ChemBase ID: 94713
• Molecular Formular: C9H4F6N2
• Molecular Mass: 254.1318792
• Monoisotopic Mass: 254.02786746
• SMILES: N#Cc1cc(c(c(c1)C(F)(F)F)N)C(F)(F)F
• Canonical SMILES: N#Cc1cc(c(c(c1)C(F)(F)F)N)C(F)(F)F
• InChI: InChI=1S/C9H4F6N2/c10-8(11,12)5-1-4(3-16)2-6(7(5)17)9(13,14)15/h1-2H,17H2
• InChIKey: LAOYKZXANJZURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-bis(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-amino-3,5-bis(trifluoromethyl)benzonitrile
• Synonyms: 3,5-Bis(trifluoromethyl)-4-aminobenzonitrile 98%

Database IDs

• MDL Number: MFCD04972849
• PubChem SID: 162081367
• PubChem CID: 22625190

CALCULATED PROPERTIES

• Acid pKa: 14.430074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.756113
• LogD (pH = 7.4): 2.756113
• Log P: 2.756113
• Molar Refractivity: 48.4274 cm^3
• Polarizability: 16.218214 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant