2,2,2-trifluoroethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate

• ChemBase ID: 281056
• Molecular Formular: C11H11ClF3NO4
• Molecular Mass: 313.6575496
• Monoisotopic Mass: 313.03287018
• SMILES: c1(cc(c(cc1OC)OC)Cl)NC(=O)OCC(F)(F)F
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)OCC(F)(F)F)Cl
• InChI: InChI=1S/C11H11ClF3NO4/c1-18-8-4-9(19-2)7(3-6(8)12)16-10(17)20-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)
• InChIKey: AFNJYJUORFDXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099800
• PubChem SID: 180666587
• PubChem CID: 39871429

CALCULATED PROPERTIES

• Acid pKa: 12.337147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0740457
• LogD (pH = 7.4): 3.074041
• Log P: 3.0740457
• Molar Refractivity: 65.7259 cm^3
• Polarizability: 24.372717 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%