2,2,2-trifluoroethyl N-(3-methoxyphenyl)carbamate

• ChemBase ID: 253302
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(COC(=O)Nc1cc(OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-16-8-4-2-3-7(5-8)14-9(15)17-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: KIXJMZBMMCSAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-methoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-methoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-methoxyphenylcarbamate

Database IDs

• MDL Number: MFCD09040434
• PubChem SID: 164309212
• PubChem CID: 16227743

CALCULATED PROPERTIES

• Acid pKa: 12.83704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6276722
• LogD (pH = 7.4): 2.6276708
• Log P: 2.6276722
• Molar Refractivity: 54.4579 cm^3
• Polarizability: 19.794136 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%