2,2,2-trifluoroethyl N-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamate

• ChemBase ID: 264597
• Molecular Formular: C11H8ClF3N2O4
• Molecular Mass: 324.6404296
• Monoisotopic Mass: 324.01246909
• SMILES: N1c2c(cc(NC(=O)OCC(F)(F)F)c(c2)Cl)OCC1=O
• Canonical SMILES: O=C(Nc1cc2OCC(=O)Nc2cc1Cl)OCC(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O4/c12-5-1-7-8(20-3-9(18)16-7)2-6(5)17-10(19)21-4-11(13,14)15/h1-2H,3-4H2,(H,16,18)(H,17,19)
• InChIKey: ZFCSTJKHDQUMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(6-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamate

Database IDs

• MDL Number: MFCD14705605
• PubChem SID: 164320507
• PubChem CID: 47002237

CALCULATED PROPERTIES

• Acid pKa: 11.438478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1707559
• LogD (pH = 7.4): 2.1707187
• Log P: 2.1707563
• Molar Refractivity: 67.5666 cm^3
• Polarizability: 24.29327 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%