2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

• ChemBase ID: 261539
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: C(COc1c(cc(cc1)CC#N)OC)(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)OC)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO2/c1-16-10-6-8(4-5-15)2-3-9(10)17-7-11(12,13)14/h2-3,6H,4,7H2,1H3
• InChIKey: WCWNLAFKRNRWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• Synonyms: 2-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD12912919
• PubChem SID: 164317449
• PubChem CID: 45791829

CALCULATED PROPERTIES

• Acid pKa: 13.89098
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3086967
• LogD (pH = 7.4): 2.3086965
• Log P: 2.3086967
• Molar Refractivity: 54.7214 cm^3
• Polarizability: 20.158178 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%