2,2,2-trifluoroethyl N-(3-chloro-4-methoxyphenyl)carbamate

• ChemBase ID: 281139
• Molecular Formular: C10H9ClF3NO3
• Molecular Mass: 283.6315696
• Monoisotopic Mass: 283.02230549
• SMILES: C(COC(=O)Nc1cc(c(cc1)OC)Cl)(F)(F)F
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO3/c1-17-8-3-2-6(4-7(8)11)15-9(16)18-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: NAHURZATGMAVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-chloro-4-methoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-chloro-4-methoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-chloro-4-methoxyphenylcarbamate

Database IDs

• MDL Number: MFCD00447217
• PubChem SID: 180666670
• PubChem CID: 39871526

CALCULATED PROPERTIES

• Acid pKa: 13.133238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2317169
• LogD (pH = 7.4): 3.2317162
• Log P: 3.2317169
• Molar Refractivity: 59.2627 cm^3
• Polarizability: 21.812593 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%