2-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}acetic acid

• ChemBase ID: 113768
• Molecular Formular: C9H6F3N3O6
• Molecular Mass: 309.1556496
• Monoisotopic Mass: 309.02086959
• SMILES: c1(c(c([N+](=O)[O-])cc(C(F)(F)F)c1)NCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H6F3N3O6/c10-9(11,12)4-1-5(14(18)19)8(13-3-7(16)17)6(2-4)15(20)21/h1-2,13H,3H2,(H,16,17)
• InChIKey: VIVVLUNDMBFFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}acetic acid
• Synonyms: N-[2,6-dinitro-4-(trifluoromethyl)phenyl]glycine

Database IDs

• MDL Number: MFCD00728369
• PubChem SID: 162099153
• PubChem CID: 2771001

CALCULATED PROPERTIES

• Acid pKa: 2.7687159
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3361184
• LogD (pH = 7.4): -1.1656874
• Log P: 2.331824
• Molar Refractivity: 62.9595 cm^3
• Polarizability: 21.370058 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.93276

Product Information

• Purity: 95+%