2,2,2-trifluoroethyl N-(2-methoxy-5-methylphenyl)carbamate

• ChemBase ID: 281037
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)OCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H12F3NO3/c1-7-3-4-9(17-2)8(5-7)15-10(16)18-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: PKKPVQOGJSJTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-methoxy-5-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-methoxy-5-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-methoxy-5-methylphenylcarbamate

Database IDs

• MDL Number: MFCD11099780
• PubChem SID: 180666568
• PubChem CID: 39871395

CALCULATED PROPERTIES

• Acid pKa: 12.260053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1410935
• LogD (pH = 7.4): 3.141088
• Log P: 3.1410937
• Molar Refractivity: 59.4991 cm^3
• Polarizability: 21.517103 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%