N-(but-3-yn-1-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 239112
• Molecular Formular: C6H6F3NO
• Molecular Mass: 165.1131496
• Monoisotopic Mass: 165.04014848
• SMILES: C(C(=O)NCCC#C)(F)(F)F
• Canonical SMILES: C#CCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C6H6F3NO/c1-2-3-4-10-5(11)6(7,8)9/h1H,3-4H2,(H,10,11)
• InChIKey: DSJUGXXRENVCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-3-yn-1-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(but-3-yn-1-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-(but-3-yn-1-yl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD19643004
• PubChem SID: 164295022
• PubChem CID: 21580370

CALCULATED PROPERTIES

• Acid pKa: 5.6152897
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6316707
• LogD (pH = 7.4): -0.04914585
• Log P: 0.84246063
• Molar Refractivity: 32.708 cm^3
• Polarizability: 11.541794 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.61

Product Information

• Purity: 95%