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

C13H12BrFN2O — CID 59008423

IUPAC2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one
SMILESCc1cn(-c2ccc(C(=O)C(C)Br)cc2F)cn1
InChIInChI=1S/C13H12BrFN2O/c1-8-6-17(7-16-8)12-4-3-10(5-11(12)15)13(18)9(2)14/h3-7,9H,1-2H3
InChIKeyKNAUMYHFSQQPES-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.29
Rot. Bonds3

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

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one (PubChem CID 59008423) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one
PubChem CID59008423
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one
SMILESCc1cn(-c2ccc(C(=O)C(C)Br)cc2F)cn1
InChIInChI=1S/C13H12BrFN2O/c1-8-6-17(7-16-8)12-4-3-10(5-11(12)15)13(18)9(2)14/h3-7,9H,1-2H3
InChIKeyKNAUMYHFSQQPES-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.29
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]propan-1-one?
The IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one (CID 59008423) is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one is Cc1cn(-c2ccc(C(=O)C(C)Br)cc2F)cn1.
What is the InChIKey of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one?
The InChIKey is KNAUMYHFSQQPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8-6-17(7-16-8)12-4-3-10(5-11(12)15)13(18)9(2)14/h3-7,9H,1-2H3.
What are the key properties of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one?
2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]propan-1-one has a molecular weight of 311.15 g/mol, XLogP of 3.29, 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]propan-1-one is sourced from PubChem (CID 59008423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).