N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine

C7H4BrF3N2O2S — CID 57313312

IUPACN-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(Br)c1NS
InChIInChI=1S/C7H4BrF3N2O2S/c8-4-1-3(7(9,10)11)2-5(13(14)15)6(4)12-16/h1-2,12,16H
InChIKeyMBGQBQUTRIPLFK-UHFFFAOYSA-N
MW317.09 g/mol
LogP3.63
Rot. Bonds2

About N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine

N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine (PubChem CID 57313312) has the molecular formula C7H4BrF3N2O2S and a molecular weight of 317.09 g/mol. Its IUPAC name is N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine
PubChem CID57313312
Molecular FormulaC7H4BrF3N2O2S
Molecular Weight317.09 g/mol
Exact Mass315.91
IUPAC NameN-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(Br)c1NS
InChIInChI=1S/C7H4BrF3N2O2S/c8-4-1-3(7(9,10)11)2-5(13(14)15)6(4)12-16/h1-2,12,16H
InChIKeyMBGQBQUTRIPLFK-UHFFFAOYSA-N
XLogP3.63
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 53.63
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine?
The IUPAC name of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine (CID 57313312) is N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine.
What is the SMILES notation for N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine?
The canonical SMILES for N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine is O=[N+]([O-])c1cc(C(F)(F)F)cc(Br)c1NS.
What is the InChIKey of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine?
The InChIKey is MBGQBQUTRIPLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O2S/c8-4-1-3(7(9,10)11)2-5(13(14)15)6(4)12-16/h1-2,12,16H.
What are the key properties of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine?
N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine has a molecular weight of 317.09 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 57313312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).