2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone

C12H10BrFN2O — CID 58910579

IUPAC2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone
SMILESCc1cn(-c2ccc(C(=O)CBr)cc2F)cn1
InChIInChI=1S/C12H10BrFN2O/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13/h2-4,6-7H,5H2,1H3
InChIKeyRUKFUJMCOFCBKE-UHFFFAOYSA-N
MW297.13 g/mol
LogP2.90
Rot. Bonds3

About 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone (PubChem CID 58910579) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone
PubChem CID58910579
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone
SMILESCc1cn(-c2ccc(C(=O)CBr)cc2F)cn1
InChIInChI=1S/C12H10BrFN2O/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13/h2-4,6-7H,5H2,1H3
InChIKeyRUKFUJMCOFCBKE-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone (CID 58910579) is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone is Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.
What is the InChIKey of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone?
The InChIKey is RUKFUJMCOFCBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone?
2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone has a molecular weight of 297.13 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 58910579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).