2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

C15H15BrFNO — CID 122521315

IUPAC2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CBr)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H15BrFNO/c1-10-7-14(15(19)8-16)11(2)18(10)9-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3
InChIKeyMKMXYZHPUIJGQJ-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.87
Rot. Bonds4

About 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 122521315) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID122521315
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CBr)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H15BrFNO/c1-10-7-14(15(19)8-16)11(2)18(10)9-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3
InChIKeyMKMXYZHPUIJGQJ-UHFFFAOYSA-N
XLogP3.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 18268413
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78803609
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 22831131
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785975
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 84616609

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 122521315) is 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CBr)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is MKMXYZHPUIJGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-10-7-14(15(19)8-16)11(2)18(10)9-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 324.19 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 122521315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).