3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine

C6H2BrF3N2O2S — CID 133097859

IUPAC3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine
SMILESO=[N+]([O-])c1ncc(SC(F)(F)F)cc1Br
InChIInChI=1S/C6H2BrF3N2O2S/c7-4-1-3(15-6(8,9)10)2-11-5(4)12(13)14/h1-2H
InChIKeyNVAFBCMHYBSEQX-UHFFFAOYSA-N
MW303.06 g/mol
LogP3.36
Rot. Bonds2

About 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine

3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine (PubChem CID 133097859) has the molecular formula C6H2BrF3N2O2S and a molecular weight of 303.06 g/mol. Its IUPAC name is 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine.

Molecular Properties

Compound Name3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine
PubChem CID133097859
Molecular FormulaC6H2BrF3N2O2S
Molecular Weight303.06 g/mol
Exact Mass301.90
IUPAC Name3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine
SMILESO=[N+]([O-])c1ncc(SC(F)(F)F)cc1Br
InChIInChI=1S/C6H2BrF3N2O2S/c7-4-1-3(15-6(8,9)10)2-11-5(4)12(13)14/h1-2H
InChIKeyNVAFBCMHYBSEQX-UHFFFAOYSA-N
XLogP3.36
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
5-bromo-6-nitropyridine-3-carboxylic acid
CID 131190214
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
3-bromo-5-ethoxy-2-nitropyridine
CID 130631784
5-bromo-4-(difluoromethyl)-2-nitro-3-(trifluoromethyl)pyridine
CID 134675322
3,5-bis(trifluoromethylsulfanyl)pyridine
CID 13183076
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298
5-bromo-3-iodo-2-nitropyridine
CID 130647643
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
5-bromo-3-chloro-2-nitropyridine
CID 131027901
5-bromo-3-(difluoromethyl)-4-iodo-2-nitropyridine
CID 130068182

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine?
The IUPAC name of 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine (CID 133097859) is 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine.
What is the SMILES notation for 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine?
The canonical SMILES for 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine is O=[N+]([O-])c1ncc(SC(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine?
The InChIKey is NVAFBCMHYBSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3N2O2S/c7-4-1-3(15-6(8,9)10)2-11-5(4)12(13)14/h1-2H.
What are the key properties of 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine?
3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine has a molecular weight of 303.06 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine is sourced from PubChem (CID 133097859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).