1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene

C7H2F5NO2S — CID 118841634

IUPAC1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(F)c(SC(F)(F)F)c1F
InChIInChI=1S/C7H2F5NO2S/c8-3-1-2-4(13(14)15)5(9)6(3)16-7(10,11)12/h1-2H
InChIKeyKMEMFQKOQYBJDB-UHFFFAOYSA-N
MW259.16 g/mol
LogP3.48
Rot. Bonds2

About 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene

1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 118841634) has the molecular formula C7H2F5NO2S and a molecular weight of 259.16 g/mol. Its IUPAC name is 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
PubChem CID118841634
Molecular FormulaC7H2F5NO2S
Molecular Weight259.16 g/mol
Exact Mass258.97
IUPAC Name1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(F)c(SC(F)(F)F)c1F
InChIInChI=1S/C7H2F5NO2S/c8-3-1-2-4(13(14)15)5(9)6(3)16-7(10,11)12/h1-2H
InChIKeyKMEMFQKOQYBJDB-UHFFFAOYSA-N
XLogP3.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 53.48
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

1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
6-bromo-3-nitro-2-(trifluoromethylsulfanyl)pyridine
CID 133097947
2,6-difluoro-3-nitrobenzamide
CID 2780101
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
2-(2,6-difluoro-3-nitrophenyl)ethanol
CID 130047508
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene (CID 118841634) is 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene is O=[N+]([O-])c1ccc(F)c(SC(F)(F)F)c1F.
What is the InChIKey of 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is KMEMFQKOQYBJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5NO2S/c8-3-1-2-4(13(14)15)5(9)6(3)16-7(10,11)12/h1-2H.
What are the key properties of 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 259.16 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118841634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).