ethyl 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}acetate

• ChemBase ID: 96805
• Molecular Formular: C11H11F3N2O4
• Molecular Mass: 292.2112496
• Monoisotopic Mass: 292.0670915
• SMILES: N(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O4/c1-2-20-10(17)6-15-8-4-3-7(11(12,13)14)5-9(8)16(18)19/h3-5,15H,2,6H2,1H3
• InChIKey: IPKGNONFSPKCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}acetate
• Synonyms: Ethyl {[2-nitro-4-(trifluoromethyl)phenyl]amino}acetate

Database IDs

• CAS Number: 735-40-0
• PubChem SID: 162083451
• PubChem CID: 21231912

CALCULATED PROPERTIES

• Acid pKa: 11.033844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8945408
• LogD (pH = 7.4): 2.8944461
• Log P: 2.894542
• Molar Refractivity: 65.1525 cm^3
• Polarizability: 22.941475 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true