3-fluoro-N-[(hydrazinecarbonyl)methyl]benzamide

• ChemBase ID: 113207
• Molecular Formular: C9H10FN3O2
• Molecular Mass: 211.1930032
• Monoisotopic Mass: 211.0757048
• SMILES: C(=O)(NCC(=O)NN)c1cc(F)ccc1
• Canonical SMILES: NNC(=O)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C9H10FN3O2/c10-7-3-1-2-6(4-7)9(15)12-5-8(14)13-11/h1-4H,5,11H2,(H,12,15)(H,13,14)
• InChIKey: IJNQVWYRRDRZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[(hydrazinecarbonyl)methyl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[(hydrazinecarbonyl)methyl]benzamide
• Synonyms: 3-Fluoro-N-hydrazinocarbonylmethyl-benzamide

Database IDs

• MDL Number: MFCD01131973
• PubChem SID: 162097800
• PubChem CID: 792432

CALCULATED PROPERTIES

• Acid pKa: 11.422666
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.43612126
• LogD (pH = 7.4): -0.43522
• Log P: -0.4351709
• Molar Refractivity: 52.6404 cm^3
• Polarizability: 19.268265 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.248

Product Information

• Purity: 95+%