ethyl 2-{[6-chloro-4-(trifluoromethyl)pyridin-2-yl]amino}acetate

• ChemBase ID: 54016
• Molecular Formular: C10H10ClF3N2O2
• Molecular Mass: 282.6468096
• Monoisotopic Mass: 282.03828991
• SMILES: c1c(nc(cc1C(F)(F)F)NCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CNc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C10H10ClF3N2O2/c1-2-18-9(17)5-15-8-4-6(10(12,13)14)3-7(11)16-8/h3-4H,2,5H2,1H3,(H,15,16)
• InChIKey: SOWHJBNHOLUGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[6-chloro-4-(trifluoromethyl)pyridin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[6-chloro-4-(trifluoromethyl)pyridin-2-yl]amino}acetate
• Synonyms: [(6-Chloro-4-trifluoromethyl-pyridin-2-yl)amino]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD15142771
• PubChem SID: 162058779
• PubChem CID: 56832324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5055645
• LogD (pH = 7.4): 2.5055647
• Log P: 2.5055647
• Molar Refractivity: 61.8505 cm^3
• Polarizability: 22.074219 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%