1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

• ChemBase ID: 22016
• Molecular Formular: C13H13F3N2O4
• Molecular Mass: 318.2485296
• Monoisotopic Mass: 318.08274157
• SMILES: c1c(cc(c(c1)N1CC(CCC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)9-3-4-10(11(6-9)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: OCAPOQDIRKGNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• Synonyms: 1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid; 1-(2-Nitro-4-trifluoromethyl-phenyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01831167
• PubChem SID: 160985323
• PubChem CID: 2769971

CALCULATED PROPERTIES

• Acid pKa: 3.732941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3599824
• LogD (pH = 7.4): -0.16426457
• Log P: 3.1281404
• Molar Refractivity: 72.0129 cm^3
• Polarizability: 25.614517 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141°C

Safety Information

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

Product Information

• Purity: 95%