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

• ChemBase ID: 251892
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: C(COC(=O)NCc1sccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccs1)OCC(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c9-8(10,11)5-14-7(13)12-4-6-2-1-3-15-6/h1-3H,4-5H2,(H,12,13)
• InChIKey: KHRKYZKALYFWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(thiophen-2-ylmethyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(thiophen-2-ylmethyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl thien-2-ylmethylcarbamate

Database IDs

• MDL Number: MFCD08444182
• PubChem SID: 164307802
• PubChem CID: 9450078

CALCULATED PROPERTIES

• Acid pKa: 11.02525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4051285
• LogD (pH = 7.4): 2.4050384
• Log P: 2.4051297
• Molar Refractivity: 47.9388 cm^3
• Polarizability: 17.919508 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%