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

• ChemBase ID: 22023
• Molecular Formular: C13H13F3N2O4
• Molecular Mass: 318.2485296
• Monoisotopic Mass: 318.08274157
• SMILES: c1c(cc(c(c1)N1CCC(CC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
• InChIKey: XBGKHDVIWHAVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 325702-10-1
• MDL Number: MFCD01908499
• PubChem SID: 160985330
• PubChem CID: 2769970

CALCULATED PROPERTIES

• Acid pKa: 3.4303415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9013391
• LogD (pH = 7.4): -0.4261821
• Log P: 2.972233
• Molar Refractivity: 72.1669 cm^3
• Polarizability: 25.614546 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C; 141 - 143°C
• Hydrophobicity(logP): 3.08

Safety Information

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

Product Information

• Purity: 95%