2-iodo-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 95074
• Molecular Formular: C8H3F3IN
• Molecular Mass: 297.0157996
• Monoisotopic Mass: 296.92623176
• SMILES: FC(c1c(c(ccc1)I)C#N)(F)F
• Canonical SMILES: N#Cc1c(I)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3F3IN/c9-8(10,11)6-2-1-3-7(12)5(6)4-13/h1-3H
• InChIKey: XTDHXRXSGUNTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-iodo-6-(trifluoromethyl)benzonitrile
• Synonyms: 2-Iodo-6-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD08741384
• PubChem SID: 162081725
• PubChem CID: 26985466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6361349
• LogD (pH = 7.4): 3.6361349
• Log P: 3.6361349
• Molar Refractivity: 51.1158 cm^3
• Polarizability: 18.91809 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true