2,2,2-trifluoroethyl N-(2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)carbamate

• ChemBase ID: 253024
• Molecular Formular: C13H12F6N2O4
• Molecular Mass: 374.2357992
• Monoisotopic Mass: 374.07012619
• SMILES: C(=O)(Nc1cc(NC(=O)OCC(F)(F)F)ccc1C)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)OCC(F)(F)F)C)OCC(F)(F)F
• InChI: InChI=1S/C13H12F6N2O4/c1-7-2-3-8(20-10(22)24-5-12(14,15)16)4-9(7)21-11(23)25-6-13(17,18)19/h2-4H,5-6H2,1H3,(H,20,22)(H,21,23)
• InChIKey: NFCSOMUIDKOUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenylcarbamate

Database IDs

• MDL Number: MFCD00380032
• PubChem SID: 164308934
• PubChem CID: 307484

CALCULATED PROPERTIES

• Acid pKa: 12.7041445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1108627
• LogD (pH = 7.4): 4.110861
• Log P: 4.1108627
• Molar Refractivity: 74.9726 cm^3
• Polarizability: 26.319006 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%