N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-isocyanoacetamide

• ChemBase ID: 71293
• Molecular Formular: C11H10ClF3N4O
• Molecular Mass: 306.6715096
• Monoisotopic Mass: 306.0495233
• SMILES: C(c1cc(c(nc1)NCCNC(=O)C[N+]#[C-])Cl)(F)(F)F
• Canonical SMILES: [C-]#[N+]CC(=O)NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3N4O/c1-16-6-9(20)17-2-3-18-10-8(12)4-7(5-19-10)11(13,14)15/h4-5H,2-3,6H2,(H,17,20)(H,18,19)
• InChIKey: NOBWAOZMYIULOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-isocyanoacetamide
• IUPAC Traditional name: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-isocyanoacetamide
• Synonyms: N-(2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-isocyanoacetamide

Database IDs

• MDL Number: MFCD22375447
• PubChem SID: 162036883
• PubChem CID: 66545114

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.555425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9374197
• LogD (pH = 7.4): -0.93087155
• Log P: -0.930515
• Molar Refractivity: 77.533 cm^3
• Polarizability: 24.596605 Å^3
• Polar Surface Area: 58.38 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%