ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 93653
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: n1cccc2cc(c(nc12)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cccnc2nc1C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-2-19-11(18)8-6-7-4-3-5-16-10(7)17-9(8)12(13,14)15/h3-6H,2H2,1H3
• InChIKey: XKMRJSFJQOOMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD00202892
• PubChem SID: 162080338
• PubChem CID: 2782648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8622153
• LogD (pH = 7.4): 2.8622162
• Log P: 2.8622162
• Molar Refractivity: 61.7708 cm^3
• Polarizability: 22.842804 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant