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

• ChemBase ID: 179965
• Molecular Formular: C9H3F3N2O
• Molecular Mass: 212.1281296
• Monoisotopic Mass: 212.01974739
• SMILES: C(#N)c1cc(C#N)c(cc1)OC(F)(F)F
• Canonical SMILES: N#Cc1cc(C#N)ccc1OC(F)(F)F
• InChI: InChI=1S/C9H3F3N2O/c10-9(11,12)15-8-2-1-6(4-13)3-7(8)5-14/h1-3H
• InChIKey: GXUUIQAZCMELCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1,3-dicarbonitrile
• IUPAC Traditional name: 4-(trifluoromethoxy)benzene-1,3-dicarbonitrile
• Synonyms: 4-(Trifluoromethoxy)isophthalonitrile

Database IDs

• CAS Number: 1020063-01-7
• PubChem SID: 164235875
• PubChem CID: 26343888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1165497
• LogD (pH = 7.4): 3.1165497
• Log P: 3.1165497
• Molar Refractivity: 40.5715 cm^3
• Polarizability: 16.024105 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true