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

• ChemBase ID: 262492
• Molecular Formular: C11H10F3NO4
• Molecular Mass: 277.1966096
• Monoisotopic Mass: 277.05619247
• SMILES: C(COC(=O)NCc1cc2c(OCO2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO4/c12-11(13,14)5-17-10(16)15-4-7-1-2-8-9(3-7)19-6-18-8/h1-3H,4-6H2,(H,15,16)
• InChIKey: ITOVCGAJOOYEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17976969
• PubChem SID: 164318402
• PubChem CID: 50989393

CALCULATED PROPERTIES

• Acid pKa: 11.14426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.115481
• LogD (pH = 7.4): 2.1154125
• Log P: 2.1154816
• Molar Refractivity: 56.8158 cm^3
• Polarizability: 21.68779 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%