2,2,2-trifluoroethyl N-(3,4-diethoxyphenyl)carbamate

• ChemBase ID: 281061
• Molecular Formular: C13H16F3NO4
• Molecular Mass: 307.2656496
• Monoisotopic Mass: 307.10314266
• SMILES: C(COC(=O)Nc1cc(c(cc1)OCC)OCC)(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1OCC)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C13H16F3NO4/c1-3-19-10-6-5-9(7-11(10)20-4-2)17-12(18)21-8-13(14,15)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
• InChIKey: PCUBJOHLSVDTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3,4-diethoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3,4-diethoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3,4-diethoxyphenylcarbamate

Database IDs

• MDL Number: MFCD11099804
• PubChem SID: 180666592
• PubChem CID: 13421267

CALCULATED PROPERTIES

• Acid pKa: 13.082192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1836169
• LogD (pH = 7.4): 3.1836162
• Log P: 3.1836169
• Molar Refractivity: 70.4183 cm^3
• Polarizability: 25.945112 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%