but-3-yn-2-yl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate

• ChemBase ID: 96137
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: N(c1c(cc(nc1)Cl)C(F)(F)F)C(=O)OC(C#C)C
• Canonical SMILES: CC(OC(=O)Nc1cnc(cc1C(F)(F)F)Cl)C#C
• InChI: InChI=1S/C11H8ClF3N2O2/c1-3-6(2)19-10(18)17-8-5-16-9(12)4-7(8)11(13,14)15/h1,4-6H,2H3,(H,17,18)
• InChIKey: UECLUCGIYFCPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-2-yl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: but-3-yn-2-yl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate
• Synonyms: 1-methylprop-2-ynyl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD02180622
• PubChem SID: 162082786
• PubChem CID: 2781021

CALCULATED PROPERTIES

• Acid pKa: 11.8707075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.959302
• LogD (pH = 7.4): 2.9592893
• Log P: 2.9593034
• Molar Refractivity: 64.2265 cm^3
• Polarizability: 22.80606 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true