2,2,2-trifluoroethyl N-(3-chloro-1-benzothiophen-2-yl)carbamate

• ChemBase ID: 275245
• Molecular Formular: C11H7ClF3NO2S
• Molecular Mass: 309.6919896
• Monoisotopic Mass: 308.98381181
• SMILES: c1(c(c2c(s1)cccc2)Cl)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1sc2c(c1Cl)cccc2)OCC(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO2S/c12-8-6-3-1-2-4-7(6)19-9(8)16-10(17)18-5-11(13,14)15/h1-4H,5H2,(H,16,17)
• InChIKey: NMHCLVKHPLSXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-chloro-1-benzothiophen-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-chloro-1-benzothiophen-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(3-chloro-1-benzothiophen-2-yl)carbamate

Database IDs

• MDL Number: MFCD18917302
• PubChem SID: 164331155
• PubChem CID: 53616784

CALCULATED PROPERTIES

• Acid pKa: 11.214372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4314084
• LogD (pH = 7.4): 4.431346
• Log P: 4.431409
• Molar Refractivity: 65.2995 cm^3
• Polarizability: 25.290548 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%