2,2,2-trifluoroethyl N-(2,4-difluorophenyl)carbamate

• ChemBase ID: 251014
• Molecular Formular: C9H6F5NO2
• Molecular Mass: 255.141456
• Monoisotopic Mass: 255.03186954
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)OCC(F)(F)F
• InChI: InChI=1S/C9H6F5NO2/c10-5-1-2-7(6(11)3-5)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: ATPSBSXDXBFCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,4-difluorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,4-difluorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,4-difluorophenylcarbamate

Database IDs

• MDL Number: MFCD08444088
• PubChem SID: 164306924
• PubChem CID: 16226839

CALCULATED PROPERTIES

• Acid pKa: 12.030684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0707474
• LogD (pH = 7.4): 3.0707378
• Log P: 3.0707474
• Molar Refractivity: 48.4275 cm^3
• Polarizability: 17.107775 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%