2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone

C13H11BrFNO2 — CID 115918544

IUPAC2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)COc1cc(Br)ccc1F
InChIInChI=1S/C13H11BrFNO2/c1-16-6-2-3-11(16)12(17)8-18-13-7-9(14)4-5-10(13)15/h2-7H,8H2,1H3
InChIKeyHCALHXJRKSWOMA-UHFFFAOYSA-N
MW312.14 g/mol
LogP3.19
Rot. Bonds4

About 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone

2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 115918544) has the molecular formula C13H11BrFNO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID115918544
Molecular FormulaC13H11BrFNO2
Molecular Weight312.14 g/mol
Exact Mass311.00
IUPAC Name2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)COc1cc(Br)ccc1F
InChIInChI=1S/C13H11BrFNO2/c1-16-6-2-3-11(16)12(17)8-18-13-7-9(14)4-5-10(13)15/h2-7H,8H2,1H3
InChIKeyHCALHXJRKSWOMA-UHFFFAOYSA-N
XLogP3.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60624990
5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 80602654
2-fluoro-6-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzamide
CID 62033820
2-(5-bromo-2-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 114674097
2-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)ethanone
CID 114674085
2-(2,4-dimethylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411926
2-(3,5-dimethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411982
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
2-(5-methyl-2-propan-2-ylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43412107
2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114674086
2-(3-ethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 55060707
1-(1-benzofuran-2-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 114674144

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone (CID 115918544) is 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)COc1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is HCALHXJRKSWOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2/c1-16-6-2-3-11(16)12(17)8-18-13-7-9(14)4-5-10(13)15/h2-7H,8H2,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 312.14 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 115918544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).