2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate

• ChemBase ID: 262378
• Molecular Formular: C9H10F3NO2S
• Molecular Mass: 253.2414096
• Monoisotopic Mass: 253.03843423
• SMILES: C(COC(=O)NCCc1sccc1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCc1cccs1
• InChI: InChI=1S/C9H10F3NO2S/c10-9(11,12)6-15-8(14)13-4-3-7-2-1-5-16-7/h1-2,5H,3-4,6H2,(H,13,14)
• InChIKey: QFJDABDQEZTANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD13195851
• PubChem SID: 164318288
• PubChem CID: 45792051

CALCULATED PROPERTIES

• Acid pKa: 12.23584
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6937907
• LogD (pH = 7.4): 2.6937852
• Log P: 2.693791
• Molar Refractivity: 52.8042 cm^3
• Polarizability: 19.695866 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%