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

• ChemBase ID: 281063
• Molecular Formular: C11H12F3NO4
• Molecular Mass: 279.2124896
• Monoisotopic Mass: 279.07184253
• SMILES: C(COC(=O)Nc1cc(c(cc1)OC)OC)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H12F3NO4/c1-17-8-4-3-7(5-9(8)18-2)15-10(16)19-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: COTUDWGWYDVBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099806
• PubChem SID: 180666594
• PubChem CID: 39871442

CALCULATED PROPERTIES

• Acid pKa: 13.08598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.470001
• LogD (pH = 7.4): 2.4700003
• Log P: 2.470001
• Molar Refractivity: 60.9211 cm^3
• Polarizability: 22.358934 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%