4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline

C9H7BrFN3S — CID 107779438

IUPAC4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(Br)cc1Sc1ncc[nH]1
InChIInChI=1S/C9H7BrFN3S/c10-5-3-8(7(12)4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2,(H,13,14)
InChIKeyIQLVOOIVDOQWKG-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.04
Rot. Bonds2

About 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline

4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline (PubChem CID 107779438) has the molecular formula C9H7BrFN3S and a molecular weight of 288.15 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
PubChem CID107779438
Molecular FormulaC9H7BrFN3S
Molecular Weight288.15 g/mol
Exact Mass286.95
IUPAC Name4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)c(Br)cc1Sc1ncc[nH]1
InChIInChI=1S/C9H7BrFN3S/c10-5-3-8(7(12)4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2,(H,13,14)
InChIKeyIQLVOOIVDOQWKG-UHFFFAOYSA-N
XLogP3.04
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline (CID 107779438) is 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline is Nc1cc(F)c(Br)cc1Sc1ncc[nH]1.
What is the InChIKey of 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
The InChIKey is IQLVOOIVDOQWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3S/c10-5-3-8(7(12)4-6(5)11)15-9-13-1-2-14-9/h1-4H,12H2,(H,13,14).
What are the key properties of 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline?
4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline has a molecular weight of 288.15 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 107779438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).