2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

• ChemBase ID: 275285
• Molecular Formular: C11H10F3NO4
• Molecular Mass: 277.1966096
• Monoisotopic Mass: 277.05619247
• SMILES: C(COC(=O)Nc1cc2c(OCCO2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO4/c12-11(13,14)6-19-10(16)15-7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H,15,16)
• InChIKey: GDQOIYHIJXVUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

Database IDs

• MDL Number: MFCD11099868
• PubChem SID: 164331195
• PubChem CID: 39871561

CALCULATED PROPERTIES

• Acid pKa: 13.078706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.298476
• LogD (pH = 7.4): 2.2984753
• Log P: 2.298476
• Molar Refractivity: 58.9521 cm^3
• Polarizability: 21.680716 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%