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

• ChemBase ID: 22017
• Molecular Formular: C13H13F3N2O4
• Molecular Mass: 318.2485296
• Monoisotopic Mass: 318.08274157
• SMILES: c1c(cc(c(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)8-4-5-9(11(7-8)18(21)22)17-6-2-1-3-10(17)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)
• InChIKey: SNQXBGASHVBPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692423
• PubChem SID: 160985324
• PubChem CID: 44717674

CALCULATED PROPERTIES

• Acid pKa: 3.5175643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4646456
• LogD (pH = 7.4): 0.06936272
• Log P: 3.439428
• Molar Refractivity: 71.7569 cm^3
• Polarizability: 25.614038 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false