(2Z)-3-[4-(2-fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase ID: 39830
• Molecular Formular: C22H14F4N2O
• Molecular Mass: 398.3529728
• Monoisotopic Mass: 398.10422596
• SMILES: C(=C(\c1cccc(c1)C(F)(F)F)/C#N)/c1n(cc(c1)C(=O)c1ccccc1F)C
• Canonical SMILES: N#C/C(=C\c1cc(cn1C)C(=O)c1ccccc1F)/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H14F4N2O/c1-28-13-16(21(29)19-7-2-3-8-20(19)23)11-18(28)10-15(12-27)14-5-4-6-17(9-14)22(24,25)26/h2-11,13H,1H3/b15-10+
• InChIKey: DFNQYSQFTZXOCI-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[4-(2-fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-[4-(2-Fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]-2-propenenitrile

Database IDs

• MDL Number: MFCD05021838
• PubChem SID: 161003137
• PubChem CID: 5709631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7322545
• LogD (pH = 7.4): 5.7322545
• Log P: 5.7322545
• Molar Refractivity: 102.7899 cm^3
• Polarizability: 37.00416 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 244 - 246 °C; 244-246°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%