2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one

C24H21BrF2N4O2 — CID 158431584

IUPAC2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(-n2ccnc2)c(F)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1
InChIInChI=1S/C12H10BrFN2O.C12H11FN2O/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-2-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h2-4,6-7H,5H2,1H3;3-8H,2H2,1H3
InChIKeyHBSIZWVJFVPCAS-UHFFFAOYSA-N
MW515.36 g/mol
LogP5.50
Rot. Bonds6

About 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one (PubChem CID 158431584) has the molecular formula C24H21BrF2N4O2 and a molecular weight of 515.36 g/mol. Its IUPAC name is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one
PubChem CID158431584
Molecular FormulaC24H21BrF2N4O2
Molecular Weight515.36 g/mol
Exact Mass514.08
IUPAC Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(-n2ccnc2)c(F)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1
InChIInChI=1S/C12H10BrFN2O.C12H11FN2O/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-2-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h2-4,6-7H,5H2,1H3;3-8H,2H2,1H3
InChIKeyHBSIZWVJFVPCAS-UHFFFAOYSA-N
XLogP5.50
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one (CID 158431584) is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one is CCC(=O)c1ccc(-n2ccnc2)c(F)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.
What is the InChIKey of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one?
The InChIKey is HBSIZWVJFVPCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O.C12H11FN2O/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-2-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h2-4,6-7H,5H2,1H3;3-8H,2H2,1H3.
What are the key properties of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one?
2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one has a molecular weight of 515.36 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3-fluoro-4-imidazol-1-ylphenyl)propan-1-one is sourced from PubChem (CID 158431584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).