ethyl (2Z)-3-[(5-chloro-2-fluorophenyl)amino]-2-cyanoprop-2-enoate

• ChemBase ID: 260943
• Molecular Formular: C12H10ClFN2O2
• Molecular Mass: 268.6714032
• Monoisotopic Mass: 268.04148347
• SMILES: C(=C\Nc1cc(ccc1F)Cl)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1cc(Cl)ccc1F)/C#N
• InChI: InChI=1S/C12H10ClFN2O2/c1-2-18-12(17)8(6-15)7-16-11-5-9(13)3-4-10(11)14/h3-5,7,16H,2H2,1H3/b8-7-
• InChIKey: CBCSJQUTUDNNLJ-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-[(5-chloro-2-fluorophenyl)amino]-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-[(5-chloro-2-fluorophenyl)amino]-2-cyanoprop-2-enoate
• Synonyms: ethyl (2Z)-3-[(5-chloro-2-fluorophenyl)amino]-2-cyanoprop-2-enoate

Database IDs

• MDL Number: MFCD12197266
• PubChem SID: 164316853
• PubChem CID: 45791665

CALCULATED PROPERTIES

• Acid pKa: 11.102425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6714764
• LogD (pH = 7.4): 2.6713955
• Log P: 2.6714773
• Molar Refractivity: 66.8521 cm^3
• Polarizability: 24.537958 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.941

Product Information

• Purity: 95%