2,2,2-trifluoroethyl N-(5-chloro-2-methoxyphenyl)carbamate

• ChemBase ID: 281147
• Molecular Formular: C10H9ClF3NO3
• Molecular Mass: 283.6315696
• Monoisotopic Mass: 283.02230549
• SMILES: C(=O)(Nc1cc(ccc1OC)Cl)OCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC(F)(F)F)Cl
• InChI: InChI=1S/C10H9ClF3NO3/c1-17-8-3-2-6(11)4-7(8)15-9(16)18-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: JBBBYBCFKMXAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-chloro-2-methoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-chloro-2-methoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 5-chloro-2-methoxyphenylcarbamate

Database IDs

• MDL Number: MFCD11099857
• PubChem SID: 180666678
• PubChem CID: 39871538

CALCULATED PROPERTIES

• Acid pKa: 12.138207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2317169
• LogD (pH = 7.4): 3.2317095
• Log P: 3.2317169
• Molar Refractivity: 59.2627 cm^3
• Polarizability: 21.791445 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.333

Product Information

• Purity: 95%