1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene

C14H6F6N2O5 — CID 11474942

IUPAC1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H6F6N2O5/c15-13(16,17)7-3-8(14(18,19)20)5-10(4-7)27-12-2-1-9(21(23)24)6-11(12)22(25)26/h1-6H
InChIKeyYAPGUHQATZHQLK-UHFFFAOYSA-N
MW396.20 g/mol
LogP5.33
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene

1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene (PubChem CID 11474942) has the molecular formula C14H6F6N2O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
PubChem CID11474942
Molecular FormulaC14H6F6N2O5
Molecular Weight396.20 g/mol
Exact Mass396.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H6F6N2O5/c15-13(16,17)7-3-8(14(18,19)20)5-10(4-7)27-12-2-1-9(21(23)24)6-11(12)22(25)26/h1-6H
InChIKeyYAPGUHQATZHQLK-UHFFFAOYSA-N
XLogP5.33
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.20
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
CID 154264981
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene (CID 11474942) is 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene?
The InChIKey is YAPGUHQATZHQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O5/c15-13(16,17)7-3-8(14(18,19)20)5-10(4-7)27-12-2-1-9(21(23)24)6-11(12)22(25)26/h1-6H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene?
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene has a molecular weight of 396.20 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene is sourced from PubChem (CID 11474942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).