1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxamide

• ChemBase ID: 21958
• Molecular Formular: C12H14FN3O3
• Molecular Mass: 267.2562632
• Monoisotopic Mass: 267.10191954
• SMILES: c1c(ccc(c1F)N1CCC(CC1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C12H14FN3O3/c13-10-7-9(16(18)19)1-2-11(10)15-5-3-8(4-6-15)12(14)17/h1-2,7-8H,3-6H2,(H2,14,17)
• InChIKey: FGOQYAIMZGNCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxamide
• Synonyms: 1-(2-Fluoro-4-nitrophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08692380
• PubChem SID: 160985265
• PubChem CID: 26597687

CALCULATED PROPERTIES

• Acid pKa: 14.880744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4301435
• LogD (pH = 7.4): 1.4301438
• Log P: 1.4301438
• Molar Refractivity: 68.2318 cm^3
• Polarizability: 24.669851 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-227°C

Safety Information

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