2,2,2-trifluoroethyl N-(3-ethynylphenyl)carbamate

• ChemBase ID: 281060
• Molecular Formular: C11H8F3NO2
• Molecular Mass: 243.1819296
• Monoisotopic Mass: 243.05071316
• SMILES: C(COC(=O)Nc1cc(C#C)ccc1)(F)(F)F
• Canonical SMILES: C#Cc1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3NO2/c1-2-8-4-3-5-9(6-8)15-10(16)17-7-11(12,13)14/h1,3-6H,7H2,(H,15,16)
• InChIKey: JMWNSFNIRMWYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-ethynylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-ethynylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-ethynylphenylcarbamate

Database IDs

• MDL Number: MFCD11099803
• PubChem SID: 180666591
• PubChem CID: 39871437

CALCULATED PROPERTIES

• Acid pKa: 12.920839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.936179
• LogD (pH = 7.4): 2.9361775
• Log P: 2.936179
• Molar Refractivity: 53.167 cm^3
• Polarizability: 19.75188 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.674

Product Information

• Purity: 95%