2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate

• ChemBase ID: 264744
• Molecular Formular: C12H12ClF3N2O3
• Molecular Mass: 324.6834896
• Monoisotopic Mass: 324.04885459
• SMILES: C(=O)(c1cc(NC(=O)OCC(F)(F)F)c(cc1)Cl)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)NC(=O)OCC(F)(F)F)Cl)C
• InChI: InChI=1S/C12H12ClF3N2O3/c1-18(2)10(19)7-3-4-8(13)9(5-7)17-11(20)21-6-12(14,15)16/h3-5H,6H2,1-2H3,(H,17,20)
• InChIKey: HCNQIHYTGJUEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-chloro-5-(dimethylcarbamoyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD18838649
• PubChem SID: 164320654
• PubChem CID: 53619520

CALCULATED PROPERTIES

• Acid pKa: 12.214016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6873803
• LogD (pH = 7.4): 2.6873744
• Log P: 2.6873806
• Molar Refractivity: 71.6713 cm^3
• Polarizability: 25.796057 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%