5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile

• ChemBase ID: 94251
• Molecular Formular: C8ClF3N2
• Molecular Mass: 216.5472096
• Monoisotopic Mass: 215.97021035
• SMILES: N#Cc1c(c(c(c(c1F)Cl)F)C#N)F
• Canonical SMILES: N#Cc1c(F)c(C#N)c(c(c1F)Cl)F
• InChI: InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
• InChIKey: GBKXRWNDORMHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile
• Synonyms: 5-Chloro-2,4,6-trifluoroisophthalonitrile

Database IDs

• MDL Number: MFCD06658269
• PubChem SID: 162080906
• PubChem CID: 11948509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7175887
• LogD (pH = 7.4): 2.7175887
• Log P: 2.7175887
• Molar Refractivity: 42.9552 cm^3
• Polarizability: 15.42564 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true