(2E)-3-(dimethylamino)-2-[(E)-4-fluorobenzoyl]prop-2-enenitrile

• ChemBase ID: 11931
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: C(#N)/C(=C\N(C)C)/C(=O)c1ccc(cc1)F
• Canonical SMILES: CN(/C=C(/C(=O)c1ccc(cc1)F)\C#N)C
• InChI: InChI=1S/C12H11FN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+
• InChIKey: VPGVIOPQYFIUQQ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-2-[(E)-4-fluorobenzoyl]prop-2-enenitrile; 3-(dimethylamino)-2-(4-fluorobenzoyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(dimethylamino)-2-[(E)-4-fluorobenzoyl]prop-2-enenitrile; 3-(dimethylamino)-2-(4-fluorobenzoyl)prop-2-enenitrile
• Synonyms: 2-(4-Fluorobenzoyl)-3-(dimethylamino)-acrylonitrile; 2-(4-Fluorobenzoyl)-3-(dimethylamino)acrylonitrile 95%

Database IDs

• CAS Number: 52200-15-4
• MDL Number: MFCD03453098
• PubChem SID: 160975238
• PubChem CID: 5940284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8296236
• LogD (pH = 7.4): 1.8297799
• Log P: 1.8297819
• Molar Refractivity: 60.083 cm^3
• Polarizability: 21.8428 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%