1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene

C13H4F7NO3 — CID 2189292

IUPAC1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C13H4F7NO3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)24-6-3-1-5(2-4-6)21(22)23/h1-4H
InChIKeyBHRBGYQAKAEQKX-UHFFFAOYSA-N
MW355.17 g/mol
LogP4.96
Rot. Bonds3

About 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene

1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene (PubChem CID 2189292) has the molecular formula C13H4F7NO3 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene
PubChem CID2189292
Molecular FormulaC13H4F7NO3
Molecular Weight355.17 g/mol
Exact Mass355.01
IUPAC Name1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C13H4F7NO3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)24-6-3-1-5(2-4-6)21(22)23/h1-4H
InChIKeyBHRBGYQAKAEQKX-UHFFFAOYSA-N
XLogP4.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene (CID 2189292) is 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene?
The InChIKey is BHRBGYQAKAEQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F7NO3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)24-6-3-1-5(2-4-6)21(22)23/h1-4H.
What are the key properties of 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene?
1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene has a molecular weight of 355.17 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(4-nitrophenoxy)-6-(trifluoromethyl)benzene is sourced from PubChem (CID 2189292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).