1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

• ChemBase ID: 22007
• Molecular Formular: C13H13F3N2O4
• Molecular Mass: 318.2485296
• Monoisotopic Mass: 318.08274157
• SMILES: c1(c(cc(cc1)N1CCCC(C1)C(=O)O)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)10-6-9(3-4-11(10)18(21)22)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)
• InChIKey: LUJIWJDGWCJVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• Synonyms: 1-[4-Nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid; 1-([4-Nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08704869
• PubChem SID: 160985314
• PubChem CID: 44717675

CALCULATED PROPERTIES

• Acid pKa: 3.7197242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3482424
• LogD (pH = 7.4): -0.16934079
• Log P: 3.1281404
• Molar Refractivity: 72.0129 cm^3
• Polarizability: 25.613049 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C

Safety Information

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