ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate

• ChemBase ID: 242089
• Molecular Formular: C14H17F2NO2Si
• Molecular Mass: 297.3725864
• Monoisotopic Mass: 297.09966176
• SMILES: C(#C[Si](C)(C)C)c1c(c(cc(c1)F)F)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1c(F)cc(cc1C#C[Si](C)(C)C)F
• InChI: InChI=1S/C14H17F2NO2Si/c1-5-19-14(18)17-13-10(6-7-20(2,3)4)8-11(15)9-12(13)16/h8-9H,5H2,1-4H3,(H,17,18)
• InChIKey: SXZZZANTXATPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate
• IUPAC Traditional name: ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate
• Synonyms: ethyl N-{2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]phenyl}carbamate

Database IDs

• MDL Number: MFCD22565979
• PubChem SID: 164297999
• PubChem CID: 22014809

CALCULATED PROPERTIES

• Acid pKa: 11.76901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6180997
• LogD (pH = 7.4): 4.618082
• Log P: 4.6181
• Molar Refractivity: 67.9626 cm^3
• Polarizability: 28.205889 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.751

Product Information

• Purity: 95%