1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene

C7H2BrF4NO2S — CID 118819105

IUPAC1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(Br)c(F)c1SC(F)(F)F
InChIInChI=1S/C7H2BrF4NO2S/c8-3-1-2-4(13(14)15)6(5(3)9)16-7(10,11)12/h1-2H
InChIKeyJCMDHBKPKJUXNO-UHFFFAOYSA-N
MW320.06 g/mol
LogP4.11
Rot. Bonds2

About 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene

1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene (PubChem CID 118819105) has the molecular formula C7H2BrF4NO2S and a molecular weight of 320.06 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
PubChem CID118819105
Molecular FormulaC7H2BrF4NO2S
Molecular Weight320.06 g/mol
Exact Mass318.89
IUPAC Name1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(Br)c(F)c1SC(F)(F)F
InChIInChI=1S/C7H2BrF4NO2S/c8-3-1-2-4(13(14)15)6(5(3)9)16-7(10,11)12/h1-2H
InChIKeyJCMDHBKPKJUXNO-UHFFFAOYSA-N
XLogP4.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 54.11
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

1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118841634
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
6-bromo-3-nitro-2-(trifluoromethylsulfanyl)pyridine
CID 133097947
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
6-bromo-2-fluoro-3-nitrobenzenethiol
CID 130730617
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene (CID 118819105) is 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene is O=[N+]([O-])c1ccc(Br)c(F)c1SC(F)(F)F.
What is the InChIKey of 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is JCMDHBKPKJUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF4NO2S/c8-3-1-2-4(13(14)15)6(5(3)9)16-7(10,11)12/h1-2H.
What are the key properties of 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene?
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 320.06 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118819105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).