4,5-diamino-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 98179
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: N#Cc1cc(c(cc1C(F)(F)F)N)N
• Canonical SMILES: N#Cc1cc(N)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)5-2-7(14)6(13)1-4(5)3-12/h1-2H,13-14H2
• InChIKey: QOLBUVFKKIJTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diamino-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4,5-diamino-2-(trifluoromethyl)benzonitrile
• Synonyms: 2-Cyano-4,5-diaminobenzotrifluoride; 4-Cyano-5-(trifluoromethyl)benzene-1,2-diamine; 4,5-Diamino-2-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 882978-62-3
• PubChem SID: 162084636
• PubChem CID: 52991926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.049229
• LogD (pH = 7.4): 1.0493371
• Log P: 1.0493386
• Molar Refractivity: 47.1541 cm^3
• Polarizability: 15.713077 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-163°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant