2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene

C7H3F4NO2S — CID 122703283

IUPAC2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C7H3F4NO2S/c8-5-3-4(12(13)14)1-2-6(5)15-7(9,10)11/h1-3H
InChIKeyVQSWUAFSADOVFY-UHFFFAOYSA-N
MW241.17 g/mol
LogP3.35
Rot. Bonds2

About 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene

2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene (PubChem CID 122703283) has the molecular formula C7H3F4NO2S and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
PubChem CID122703283
Molecular FormulaC7H3F4NO2S
Molecular Weight241.17 g/mol
Exact Mass240.98
IUPAC Name2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C7H3F4NO2S/c8-5-3-4(12(13)14)1-2-6(5)15-7(9,10)11/h1-3H
InChIKeyVQSWUAFSADOVFY-UHFFFAOYSA-N
XLogP3.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[5-nitro-2-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 118807774
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 161045341
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134630196
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene (CID 122703283) is 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene is O=[N+]([O-])c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene?
The InChIKey is VQSWUAFSADOVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4NO2S/c8-5-3-4(12(13)14)1-2-6(5)15-7(9,10)11/h1-3H.
What are the key properties of 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene?
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene has a molecular weight of 241.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 122703283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).