2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite

C9H6BrFINS — CID 171810435

IUPAC2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite
SMILESCc1cc(F)c(N)c(C#CSI)c1Br
InChIInChI=1S/C9H6BrFINS/c1-5-4-7(11)9(13)6(8(5)10)2-3-14-12/h4H,13H2,1H3
InChIKeyJGAWWEHWLWIZBT-UHFFFAOYSA-N
MW386.03 g/mol
LogP3.87
Rot. Bonds

About 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite

2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite (PubChem CID 171810435) has the molecular formula C9H6BrFINS and a molecular weight of 386.03 g/mol. Its IUPAC name is 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite
PubChem CID171810435
Molecular FormulaC9H6BrFINS
Molecular Weight386.03 g/mol
Exact Mass384.84
IUPAC Name2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite
SMILESCc1cc(F)c(N)c(C#CSI)c1Br
InChIInChI=1S/C9H6BrFINS/c1-5-4-7(11)9(13)6(8(5)10)2-3-14-12/h4H,13H2,1H3
InChIKeyJGAWWEHWLWIZBT-UHFFFAOYSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.03
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-bromo-6-fluoro-4-methylphenol
CID 84685280
3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline
CID 171810662
3-bromo-2,4-difluoro-6-methylaniline;hydrochloride
CID 178161006
3-bromo-4-fluoro-2,6-dimethylaniline;ethane
CID 168927832
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
4-bromo-2,6-difluoro-3-methylaniline
CID 57493956
2-(2-aminopropan-2-yl)-3-bromo-6-fluoro-4-methylphenol
CID 84807026
3-amino-4-bromo-5-methylbenzene-1,2-diol
CID 84683348
3-bromo-1,2,4-trifluoro-5-methylbenzene
CID 54030137
4-fluoro-6-methylbenzene-1,3-diamine;hydrate
CID 141142247
2,5-dibromo-1-fluoro-3-methylbenzene
CID 56604211
4-amino-3-bromo-2-fluoro-5-methylbenzonitrile
CID 14621074

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite?
The IUPAC name of 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite (CID 171810435) is 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite is Cc1cc(F)c(N)c(C#CSI)c1Br.
What is the InChIKey of 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite?
The InChIKey is JGAWWEHWLWIZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFINS/c1-5-4-7(11)9(13)6(8(5)10)2-3-14-12/h4H,13H2,1H3.
What are the key properties of 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite?
2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite has a molecular weight of 386.03 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite is sourced from PubChem (CID 171810435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).