2-[2-chloro-3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 95048
• Molecular Formular: C10H7ClF3NO
• Molecular Mass: 249.6168896
• Monoisotopic Mass: 249.01682619
• SMILES: N#CCc1c(c(cc(c1)OC(F)(F)F)C)Cl
• Canonical SMILES: N#CCc1cc(cc(c1Cl)C)OC(F)(F)F
• InChI: InChI=1S/C10H7ClF3NO/c1-6-4-8(16-10(12,13)14)5-7(2-3-15)9(6)11/h4-5H,2H2,1H3
• InChIKey: SIOIYZCFWDMUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-chloro-3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 2-Chloro-3-methyl-5-(trifluoromethoxy)phenylacetonitrile 98%

Database IDs

• MDL Number: MFCD07777132
• PubChem SID: 162081699
• PubChem CID: 26596601

CALCULATED PROPERTIES

• Acid pKa: 12.825748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2175207
• LogD (pH = 7.4): 4.217519
• Log P: 4.2175207
• Molar Refractivity: 49.2612 cm^3
• Polarizability: 19.519531 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true