2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline

C7H4BrF3N2O2S — CID 54395198

IUPAC2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
SMILESNc1c(Br)cc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2S/c8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
InChIKeyVJLKGJLODVNGTL-UHFFFAOYSA-N
MW317.09 g/mol
LogP3.55
Rot. Bonds2

About 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline

2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline (PubChem CID 54395198) has the molecular formula C7H4BrF3N2O2S and a molecular weight of 317.09 g/mol. Its IUPAC name is 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
PubChem CID54395198
Molecular FormulaC7H4BrF3N2O2S
Molecular Weight317.09 g/mol
Exact Mass315.91
IUPAC Name2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
SMILESNc1c(Br)cc(SC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2S/c8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
InChIKeyVJLKGJLODVNGTL-UHFFFAOYSA-N
XLogP3.55
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 133097859
2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane
CID 134067311
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
methyl N-[2,6-dinitro-4-(trifluoromethylsulfanyl)phenyl]carbamate
CID 91927826
2-bromo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
CID 50994279
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
[3-nitro-5-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 166641635
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
1-chloro-3-nitro-5-(trifluoromethylsulfanyl)benzene
CID 170899730

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline (CID 54395198) is 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline is Nc1c(Br)cc(SC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is VJLKGJLODVNGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O2S/c8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2.
What are the key properties of 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline?
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 317.09 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 54395198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).