2,2,2-trifluoroethyl N-(2H-1,3-benzodioxol-5-yl)carbamate

• ChemBase ID: 253432
• Molecular Formular: C10H8F3NO4
• Molecular Mass: 263.1700296
• Monoisotopic Mass: 263.0405424
• SMILES: C(COC(=O)Nc1cc2c(OCO2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)OCC(F)(F)F
• InChI: InChI=1S/C10H8F3NO4/c11-10(12,13)4-16-9(15)14-6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H,14,15)
• InChIKey: TZTDCNFPORVAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2H-1,3-benzodioxol-5-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2H-1,3-benzodioxol-5-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 1,3-benzodioxol-5-ylcarbamate

Database IDs

• MDL Number: MFCD09040503
• PubChem SID: 164309342
• PubChem CID: 16227815

CALCULATED PROPERTIES

• Acid pKa: 13.046328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.408577
• LogD (pH = 7.4): 2.408576
• Log P: 2.408577
• Molar Refractivity: 53.7616 cm^3
• Polarizability: 19.899778 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%