1-[(3-fluorophenyl)methyl]piperidine-4-carbohydrazide

• ChemBase ID: 42146
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(C1CCN(Cc2cc(F)ccc2)CC1)NN
• Canonical SMILES: NNC(=O)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C13H18FN3O/c14-12-3-1-2-10(8-12)9-17-6-4-11(5-7-17)13(18)16-15/h1-3,8,11H,4-7,9,15H2,(H,16,18)
• InChIKey: MDMWRAMRJNBVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperidine-4-carbohydrazide
• Synonyms: 1-(3-Fluorobenzyl)piperidine-4-carbohydrazide; 1-(3-Fluorobenzyl)-4-piperidinecarbohydrazide

Database IDs

• CAS Number: 453557-70-5
• MDL Number: MFCD03001285
• PubChem SID: 162046909
• PubChem CID: 2783064

CALCULATED PROPERTIES

• Acid pKa: 12.240006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5739822
• LogD (pH = 7.4): 0.20095855
• Log P: 1.0270369
• Molar Refractivity: 69.5053 cm^3
• Polarizability: 26.31414 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

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

Product Information

• Purity: >95%