4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde

• ChemBase ID: 95549
• Molecular Formular: C14H7F3N2O6
• Molecular Mass: 356.2103896
• Monoisotopic Mass: 356.02562061
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Oc1ccc(cc1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H7F3N2O6/c15-14(16,17)9-5-11(18(21)22)13(12(6-9)19(23)24)25-10-3-1-8(7-20)2-4-10/h1-7H
• InChIKey: SLHLLGOTZBVLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• IUPAC Traditional name: 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
• Synonyms: 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde

Database IDs

• MDL Number: MFCD00119473
• PubChem SID: 162082198
• PubChem CID: 2779971

CALCULATED PROPERTIES

• Acid pKa: 19.553942
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9438522
• LogD (pH = 7.4): 3.9438522
• Log P: 3.9438522
• Molar Refractivity: 79.5059 cm^3
• Polarizability: 27.8242 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true