2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)acetonitrile

• ChemBase ID: 100212
• Molecular Formular: C14H8ClF3N2O
• Molecular Mass: 312.6743296
• Monoisotopic Mass: 312.02772523
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-20-13(12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2
• InChIKey: VAYDRKDLUFLJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)acetonitrile
• IUPAC Traditional name: 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)acetonitrile
• Synonyms: 4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yloxy]phenylacetonitrile 97%

Database IDs

• MDL Number: MFCD00172779
• PubChem SID: 162086433
• PubChem CID: 2773895

CALCULATED PROPERTIES

• Acid pKa: 14.078032
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0279083
• LogD (pH = 7.4): 4.0279083
• Log P: 4.0279083
• Molar Refractivity: 71.5208 cm^3
• Polarizability: 26.398037 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C

Safety Information

• Storage Warning: Irritant