2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate

• ChemBase ID: 244427
• Molecular Formular: C10H11F3N2O4
• Molecular Mass: 280.2005496
• Monoisotopic Mass: 280.0670915
• SMILES: C(COC(=O)NCC(=O)NCc1occc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccco1)CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O4/c11-10(12,13)6-19-9(17)15-5-8(16)14-4-7-2-1-3-18-7/h1-3H,4-6H2,(H,14,16)(H,15,17)
• InChIKey: GSQWXVOYURQNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate

Database IDs

• MDL Number: MFCD22628527
• PubChem SID: 164300337
• PubChem CID: 71757500

CALCULATED PROPERTIES

• Acid pKa: 10.2274685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4472044
• LogD (pH = 7.4): 0.44663963
• Log P: 0.44721162
• Molar Refractivity: 56.2433 cm^3
• Polarizability: 21.1387 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%