prop-2-yn-1-yl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate

• ChemBase ID: 96160
• Molecular Formular: C10H6ClF3N2O2
• Molecular Mass: 278.6150496
• Monoisotopic Mass: 278.00698978
• SMILES: n1cc(cc(c1Cl)C(F)(F)F)NC(=O)OCC#C
• Canonical SMILES: C#CCOC(=O)Nc1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C10H6ClF3N2O2/c1-2-3-18-9(17)16-6-4-7(10(12,13)14)8(11)15-5-6/h1,4-5H,3H2,(H,16,17)
• InChIKey: DLUIRFWHCUVOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: prop-2-yn-1-yl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate
• Synonyms: Prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD01566809
• PubChem SID: 162082809
• PubChem CID: 534119

CALCULATED PROPERTIES

• Acid pKa: 12.290867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.542728
• LogD (pH = 7.4): 2.542723
• Log P: 2.5427282
• Molar Refractivity: 59.8077 cm^3
• Polarizability: 21.035707 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful