2-(2,4-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 97141
• Molecular Formular: C12H10F2N2O
• Molecular Mass: 236.2174064
• Monoisotopic Mass: 236.07611939
• SMILES: Fc1c(ccc(c1)F)C(=O)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3
• InChIKey: LBVXYAHPDWCZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 2-(2,4-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-(2,4-Difluorobenzoyl)-3-(dimethylamino)acrylonitrile 95%

Database IDs

• CAS Number: 138716-60-6
• MDL Number: MFCD03453099
• PubChem SID: 162083754
• PubChem CID: 2783405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9723625
• LogD (pH = 7.4): 1.9724822
• Log P: 1.9724838
• Molar Refractivity: 60.2994 cm^3
• Polarizability: 21.600523 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant