1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbohydrazide

• ChemBase ID: 40445
• Molecular Formular: C12H14ClF3N4O
• Molecular Mass: 322.7139696
• Monoisotopic Mass: 322.08082343
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H14ClF3N4O/c13-9-5-8(12(14,15)16)6-18-10(9)20-3-1-7(2-4-20)11(21)19-17/h5-7H,1-4,17H2,(H,19,21)
• InChIKey: ZDPNKLNGDMJWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbohydrazide
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbohydrazide; 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinecarbohydrazide

Database IDs

• MDL Number: MFCD00172276
• PubChem SID: 162045208
• PubChem CID: 544466

CALCULATED PROPERTIES

• Acid pKa: 11.389313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9025135
• LogD (pH = 7.4): 1.909529
• Log P: 1.9096602
• Molar Refractivity: 74.1099 cm^3
• Polarizability: 26.760744 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 201 °C; 198-201°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%