2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(3,4-dimethoxyphenyl)acetonitrile

• ChemBase ID: 40994
• Molecular Formular: C16H12ClF3N2O2
• Molecular Mass: 356.7268896
• Monoisotopic Mass: 356.05393997
• SMILES: c1(cc(c(nc1)C(c1cc(c(cc1)OC)OC)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H12ClF3N2O2/c1-23-13-4-3-9(5-14(13)24-2)11(7-21)15-12(17)6-10(8-22-15)16(18,19)20/h3-6,8,11H,1-2H3
• InChIKey: FPOQMLWYZCRFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetonitrile; 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(3,4-dimethoxyphenyl)acetonitrile 97%

Database IDs

• MDL Number: MFCD00172216
• PubChem SID: 162045757
• PubChem CID: 2773874

CALCULATED PROPERTIES

• Acid pKa: 9.96753
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.680437
• LogD (pH = 7.4): 3.6792886
• Log P: 3.6804616
• Molar Refractivity: 82.1904 cm^3
• Polarizability: 30.69564 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%