1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

• ChemBase ID: 100222
• Molecular Formular: C13H12F3N3O6
• Molecular Mass: 363.2460896
• Monoisotopic Mass: 363.06781978
• SMILES: N1(c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H12F3N3O6/c14-13(15,16)8-5-9(18(22)23)11(10(6-8)19(24)25)17-3-1-7(2-4-17)12(20)21/h5-7H,1-4H2,(H,20,21)
• InChIKey: MTADAWJHMIIAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• Synonyms: 1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00664473
• PubChem SID: 162086293
• PubChem CID: 2774297

CALCULATED PROPERTIES

• Acid pKa: 2.82562
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2936366
• LogD (pH = 7.4): -0.57976925
• Log P: 2.9122171
• Molar Refractivity: 79.4916 cm^3
• Polarizability: 27.761166 Å^3
• Polar Surface Area: 132.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C

Safety Information

• Storage Warning: Irritant