1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 22165
• Molecular Formular: C13H14F3N3O3
• Molecular Mass: 317.2637696
• Monoisotopic Mass: 317.09872598
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)N)C(F)(F)F
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)18-5-3-8(4-6-18)12(17)20/h1-2,7-8H,3-6H2,(H2,17,20)
• InChIKey: XDLPTRXKGJMEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD01418201
• PubChem SID: 160985472
• PubChem CID: 2883112

CALCULATED PROPERTIES

• Acid pKa: 14.548637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.16526
• LogD (pH = 7.4): 2.16529
• Log P: 2.1652904
• Molar Refractivity: 73.9891 cm^3
• Polarizability: 26.225176 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177°C

Safety Information

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