4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol

C14H6F6N2O6 — CID 141042032

IUPAC4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c(C(F)(F)F)c2)cc(C(F)(F)F)c1O
InChIInChI=1S/C14H6F6N2O6/c15-13(16,17)7-1-5(3-9(11(7)23)21(25)26)6-2-8(14(18,19)20)12(24)10(4-6)22(27)28/h1-4,23-24H
InChIKeyJIGSAIYZNJLSIW-UHFFFAOYSA-N
MW412.20 g/mol
LogP4.62
Rot. Bonds3

About 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol

4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol (PubChem CID 141042032) has the molecular formula C14H6F6N2O6 and a molecular weight of 412.20 g/mol. Its IUPAC name is 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
PubChem CID141042032
Molecular FormulaC14H6F6N2O6
Molecular Weight412.20 g/mol
Exact Mass412.01
IUPAC Name4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c(C(F)(F)F)c2)cc(C(F)(F)F)c1O
InChIInChI=1S/C14H6F6N2O6/c15-13(16,17)7-1-5(3-9(11(7)23)21(25)26)6-2-8(14(18,19)20)12(24)10(4-6)22(27)28/h1-4,23-24H
InChIKeyJIGSAIYZNJLSIW-UHFFFAOYSA-N
XLogP4.62
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-nitro-6-(trifluoromethyl)phenol
CID 69400502
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
4-fluoro-2-(2-hydroxypropan-2-yl)-6-nitrophenol
CID 117306184
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
2-amino-4-[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenol
CID 22140341
2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 174425918
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
CID 166556997
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol?
The IUPAC name of 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol (CID 141042032) is 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol?
The canonical SMILES for 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol is O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c(C(F)(F)F)c2)cc(C(F)(F)F)c1O.
What is the InChIKey of 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol?
The InChIKey is JIGSAIYZNJLSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O6/c15-13(16,17)7-1-5(3-9(11(7)23)21(25)26)6-2-8(14(18,19)20)12(24)10(4-6)22(27)28/h1-4,23-24H.
What are the key properties of 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol?
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol has a molecular weight of 412.20 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol is sourced from PubChem (CID 141042032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).