ethyl 2-(6-chloro-5-fluoropyridine-3-carbonyl)-3-(ethylamino)prop-2-enoate

• ChemBase ID: 96291
• Molecular Formular: C13H14ClFN2O3
• Molecular Mass: 300.7132632
• Monoisotopic Mass: 300.06769822
• SMILES: n1cc(cc(c1Cl)F)C(=O)/C(=C/NCC)/C(=O)OCC
• Canonical SMILES: CCN/C=C(/C(=O)c1cnc(c(c1)F)Cl)\C(=O)OCC
• InChI: InChI=1S/C13H14ClFN2O3/c1-3-16-7-9(13(19)20-4-2)11(18)8-5-10(15)12(14)17-6-8/h5-7,16H,3-4H2,1-2H3
• InChIKey: VPSFKAXOHMEKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-chloro-5-fluoropyridine-3-carbonyl)-3-(ethylamino)prop-2-enoate
• IUPAC Traditional name: ethyl 2-(6-chloro-5-fluoropyridine-3-carbonyl)-3-(ethylamino)prop-2-enoate
• Synonyms: ethyl 2-[(6-chloro-5-fluoropyridin-3-yl)carbonyl]-3-(ethylamino)acrylate

Database IDs

• MDL Number: MFCD09998140
• PubChem SID: 162082940
• PubChem CID: 2781264

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9214653
• LogD (pH = 7.4): 1.9215106
• Log P: 1.921511
• Molar Refractivity: 73.7845 cm^3
• Polarizability: 27.656763 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true