2-[2,4-dinitro-6-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 180502
• Molecular Formular: C9H7F3N2O5
• Molecular Mass: 280.1574896
• Monoisotopic Mass: 280.03070599
• SMILES: C(Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)O
• Canonical SMILES: OCCc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H7F3N2O5/c10-9(11,12)7-3-5(13(16)17)4-8(14(18)19)6(7)1-2-15/h3-4,15H,1-2H2
• InChIKey: IDFGTWBUPVSQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dinitro-6-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[2,4-dinitro-6-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-(2-Trifluoromethyl-4,6-dinitrophenyl)ethanol

Database IDs

• PubChem SID: 164236412
• PubChem CID: 71753082

CALCULATED PROPERTIES

• Acid pKa: 15.494946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2523742
• LogD (pH = 7.4): 2.2523742
• Log P: 2.2523742
• Molar Refractivity: 58.252 cm^3
• Polarizability: 20.031296 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true