2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene

C13H6F5NO5S — CID 133283309

IUPAC2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(F)cc2S(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C13H6F5NO5S/c14-7-1-3-11(12(5-7)25(22,23)13(16,17)18)24-10-4-2-8(19(20)21)6-9(10)15/h1-6H
InChIKeyCBVCUZXXRSGYDX-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.96
Rot. Bonds4

About 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene

2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene (PubChem CID 133283309) has the molecular formula C13H6F5NO5S and a molecular weight of 383.25 g/mol. Its IUPAC name is 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene
PubChem CID133283309
Molecular FormulaC13H6F5NO5S
Molecular Weight383.25 g/mol
Exact Mass382.99
IUPAC Name2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(F)cc2S(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C13H6F5NO5S/c14-7-1-3-11(12(5-7)25(22,23)13(16,17)18)24-10-4-2-8(19(20)21)6-9(10)15/h1-6H
InChIKeyCBVCUZXXRSGYDX-UHFFFAOYSA-N
XLogP3.96
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.96
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

4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283796
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
[2-(2-fluorophenoxy)-5-nitrophenyl]methanol
CID 28964127
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 62911354
2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene?
The IUPAC name of 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene (CID 133283309) is 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene?
The canonical SMILES for 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(F)cc2S(=O)(=O)C(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene?
The InChIKey is CBVCUZXXRSGYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO5S/c14-7-1-3-11(12(5-7)25(22,23)13(16,17)18)24-10-4-2-8(19(20)21)6-9(10)15/h1-6H.
What are the key properties of 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene?
2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene has a molecular weight of 383.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene is sourced from PubChem (CID 133283309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).