2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate

• ChemBase ID: 264708
• Molecular Formular: C11H11ClF3NO3
• Molecular Mass: 297.6581496
• Monoisotopic Mass: 297.03795556
• SMILES: c1(NC(=O)OCC(F)(F)F)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H11ClF3NO3/c1-6-3-8(9(18-2)4-7(6)12)16-10(17)19-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)
• InChIKey: HOZDUAIIWMSOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-chloro-2-methoxy-5-methylphenyl)carbamate

Database IDs

• MDL Number: MFCD11099825
• PubChem SID: 164320618
• PubChem CID: 39871479

CALCULATED PROPERTIES

• Acid pKa: 12.251164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7451382
• LogD (pH = 7.4): 3.7451324
• Log P: 3.7451384
• Molar Refractivity: 64.3039 cm^3
• Polarizability: 23.512327 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%