4-(trifluoromethyl)benzene-1,3-dicarbonitrile

• ChemBase ID: 180043
• Molecular Formular: C9H3F3N2
• Molecular Mass: 196.1287296
• Monoisotopic Mass: 196.02483277
• SMILES: c1(cc(c(cc1)C(F)(F)F)C#N)C#N
• Canonical SMILES: N#Cc1cc(C#N)ccc1C(F)(F)F
• InChI: InChI=1S/C9H3F3N2/c10-9(11,12)8-2-1-6(4-13)3-7(8)5-14/h1-3H
• InChIKey: WPRVYAKAXNCOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1,3-dicarbonitrile
• IUPAC Traditional name: 4-(trifluoromethyl)benzene-1,3-dicarbonitrile
• Synonyms: 4-Trifluoromethylbenzene-1,3-dinitirle

Database IDs

• CAS Number: 1483-43-8
• PubChem SID: 164235953
• PubChem CID: 44557931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5632868
• LogD (pH = 7.4): 2.5632868
• Log P: 2.5632868
• Molar Refractivity: 43.4749 cm^3
• Polarizability: 15.226483 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true