2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide

• ChemBase ID: 100217
• Molecular Formular: C13H16ClF3N4O
• Molecular Mass: 336.7405496
• Monoisotopic Mass: 336.09647349
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCC(CC(=O)NN)CC1
• Canonical SMILES: NNC(=O)CC1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H16ClF3N4O/c14-10-6-9(13(15,16)17)7-19-12(10)21-3-1-8(2-4-21)5-11(22)20-18/h6-8H,1-5,18H2,(H,20,22)
• InChIKey: PNYGUKOWGQISNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide
• IUPAC Traditional name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide
• Synonyms: 2-{1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide 97%

Database IDs

• MDL Number: MFCD04038248
• PubChem SID: 162087768
• PubChem CID: 2773904

CALCULATED PROPERTIES

• Acid pKa: 11.802782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.091077
• LogD (pH = 7.4): 2.098155
• Log P: 2.0982618
• Molar Refractivity: 78.685 cm^3
• Polarizability: 28.560163 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201°C

Safety Information

• Storage Warning: Irritant