2,2,2-trifluoroethyl N-(prop-2-yn-1-yl)carbamate

• ChemBase ID: 263107
• Molecular Formular: C6H6F3NO2
• Molecular Mass: 181.1125496
• Monoisotopic Mass: 181.0350631
• SMILES: C(COC(=O)NCC#C)(F)(F)F
• Canonical SMILES: C#CCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H6F3NO2/c1-2-3-10-5(11)12-4-6(7,8)9/h1H,3-4H2,(H,10,11)
• InChIKey: NTLRNEOIYOKNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(prop-2-yn-1-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(prop-2-yn-1-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(prop-2-yn-1-yl)carbamate

Database IDs

• MDL Number: MFCD13195973
• PubChem SID: 164319017
• PubChem CID: 45792243

CALCULATED PROPERTIES

• Acid pKa: 10.247263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9958513
• LogD (pH = 7.4): 0.9953117
• Log P: 0.99585813
• Molar Refractivity: 34.0165 cm^3
• Polarizability: 12.355462 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%