2,2,2-trifluoroethyl N-(oxolan-2-ylmethyl)carbamate

• ChemBase ID: 262379
• Molecular Formular: C8H12F3NO3
• Molecular Mass: 227.1809896
• Monoisotopic Mass: 227.07692791
• SMILES: C(COC(=O)NCC1OCCC1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCC1CCCO1
• InChI: InChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-4-6-2-1-3-14-6/h6H,1-5H2,(H,12,13)
• InChIKey: UDQZHVIQWBZFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(oxolan-2-ylmethyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(oxolan-2-ylmethyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(oxolan-2-ylmethyl)carbamate

Database IDs

• MDL Number: MFCD13195852
• PubChem SID: 164318289
• PubChem CID: 45792052

CALCULATED PROPERTIES

• Acid pKa: 11.432123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1863637
• LogD (pH = 7.4): 1.1863284
• Log P: 1.1863642
• Molar Refractivity: 44.691 cm^3
• Polarizability: 17.041494 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%