2,2,2-trifluoroethyl N-(thiophen-2-yl)carbamate

• ChemBase ID: 272011
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: N(c1sccc1)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccs1)OCC(F)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)4-13-6(12)11-5-2-1-3-14-5/h1-3H,4H2,(H,11,12)
• InChIKey: KHZDHCVOPQWNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089478
• PubChem SID: 164327921
• PubChem CID: 50989388

CALCULATED PROPERTIES

• Acid pKa: 11.566106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7317812
• LogD (pH = 7.4): 2.7317533
• Log P: 2.7317815
• Molar Refractivity: 44.2604 cm^3
• Polarizability: 16.151697 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%