2,2,2-trifluoroethyl N-(2,5-diethoxyphenyl)carbamate

• ChemBase ID: 281095
• Molecular Formular: C13H16F3NO4
• Molecular Mass: 307.2656496
• Monoisotopic Mass: 307.10314266
• SMILES: C(=O)(Nc1cc(ccc1OCC)OCC)OCC(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)OCC(F)(F)F)OCC
• InChI: InChI=1S/C13H16F3NO4/c1-3-19-9-5-6-11(20-4-2)10(7-9)17-12(18)21-8-13(14,15)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
• InChIKey: HAPNXIULMXGNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,5-diethoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,5-diethoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,5-diethoxyphenylcarbamate

Database IDs

• MDL Number: MFCD11099843
• PubChem SID: 180666626
• PubChem CID: 39871514

CALCULATED PROPERTIES

• Acid pKa: 12.105961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1836169
• LogD (pH = 7.4): 3.1836088
• Log P: 3.1836169
• Molar Refractivity: 70.4183 cm^3
• Polarizability: 25.945028 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.523

Product Information

• Purity: 95%