(2Z)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 51742
• Molecular Formular: C11H9ClF3N3
• Molecular Mass: 275.6574696
• Monoisotopic Mass: 275.04370964
• SMILES: C(=C\N(C)C)(/c1ncc(C(F)(F)F)cc1Cl)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3/c1-18(2)6-7(4-16)10-9(12)3-8(5-17-10)11(13,14)15/h3,5-6H,1-2H3/b7-6+
• InChIKey: VFLZKLGOSZEREO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-(dimethylamino)prop-2-enenitrile
• Synonyms: (Z)-2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)-2-propenenitrile

Database IDs

• MDL Number: MFCD16622821
• PubChem SID: 162056505
• PubChem CID: 49757469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6630619
• LogD (pH = 7.4): 2.6637478
• Log P: 2.6637566
• Molar Refractivity: 62.6769 cm^3
• Polarizability: 22.60411 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 75 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%