N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine

C7H4BrF4NS — CID 140629449

IUPACN-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESFc1cc(NS)cc(C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF4NS/c8-6-4(7(10,11)12)1-3(13-14)2-5(6)9/h1-2,13-14H
InChIKeyCRUQSYURBIWQCK-UHFFFAOYSA-N
MW290.08 g/mol
LogP3.86
Rot. Bonds1

About N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine

N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine (PubChem CID 140629449) has the molecular formula C7H4BrF4NS and a molecular weight of 290.08 g/mol. Its IUPAC name is N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine
PubChem CID140629449
Molecular FormulaC7H4BrF4NS
Molecular Weight290.08 g/mol
Exact Mass288.92
IUPAC NameN-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine
SMILESFc1cc(NS)cc(C(F)(F)F)c1Br
InChIInChI=1S/C7H4BrF4NS/c8-6-4(7(10,11)12)1-3(13-14)2-5(6)9/h1-2,13-14H
InChIKeyCRUQSYURBIWQCK-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine?
The IUPAC name of N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine (CID 140629449) is N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine.
What is the SMILES notation for N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine?
The canonical SMILES for N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine is Fc1cc(NS)cc(C(F)(F)F)c1Br.
What is the InChIKey of N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine?
The InChIKey is CRUQSYURBIWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF4NS/c8-6-4(7(10,11)12)1-3(13-14)2-5(6)9/h1-2,13-14H.
What are the key properties of N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine?
N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine has a molecular weight of 290.08 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 140629449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).