5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride

C9H4ClFIN3O — CID 155046785

IUPAC5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride
SMILESO=C(Cl)c1cc(F)cc(-n2ccnn2)c1I
InChIInChI=1S/C9H4ClFIN3O/c10-9(16)6-3-5(11)4-7(8(6)12)15-2-1-13-14-15/h1-4H
InChIKeyBRBQVFRSPVEPET-UHFFFAOYSA-N
MW351.51 g/mol
LogP2.39
Rot. Bonds2

About 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride

5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride (PubChem CID 155046785) has the molecular formula C9H4ClFIN3O and a molecular weight of 351.51 g/mol. Its IUPAC name is 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride.

Molecular Properties

Compound Name5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride
PubChem CID155046785
Molecular FormulaC9H4ClFIN3O
Molecular Weight351.51 g/mol
Exact Mass350.91
IUPAC Name5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride
SMILESO=C(Cl)c1cc(F)cc(-n2ccnn2)c1I
InChIInChI=1S/C9H4ClFIN3O/c10-9(16)6-3-5(11)4-7(8(6)12)15-2-1-13-14-15/h1-4H
InChIKeyBRBQVFRSPVEPET-UHFFFAOYSA-N
XLogP2.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride?
The IUPAC name of 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride (CID 155046785) is 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride.
What is the SMILES notation for 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride?
The canonical SMILES for 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride is O=C(Cl)c1cc(F)cc(-n2ccnn2)c1I.
What is the InChIKey of 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride?
The InChIKey is BRBQVFRSPVEPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFIN3O/c10-9(16)6-3-5(11)4-7(8(6)12)15-2-1-13-14-15/h1-4H.
What are the key properties of 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride?
5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride has a molecular weight of 351.51 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride is sourced from PubChem (CID 155046785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).