2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

C17H17BrFNO2 — CID 2525922

IUPAC2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C1CC1
InChIInChI=1S/C17H17BrFNO2/c1-10-7-14(11(2)20(10)13-4-5-13)16(21)9-22-17-6-3-12(19)8-15(17)18/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeyFNDGDHQTBYTUIS-UHFFFAOYSA-N
MW366.23 g/mol
LogP4.60
Rot. Bonds5

About 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 2525922) has the molecular formula C17H17BrFNO2 and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID2525922
Molecular FormulaC17H17BrFNO2
Molecular Weight366.23 g/mol
Exact Mass365.04
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C1CC1
InChIInChI=1S/C17H17BrFNO2/c1-10-7-14(11(2)20(10)13-4-5-13)16(21)9-22-17-6-3-12(19)8-15(17)18/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeyFNDGDHQTBYTUIS-UHFFFAOYSA-N
XLogP4.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 2525922) is 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C1CC1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is FNDGDHQTBYTUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO2/c1-10-7-14(11(2)20(10)13-4-5-13)16(21)9-22-17-6-3-12(19)8-15(17)18/h3,6-8,13H,4-5,9H2,1-2H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 366.23 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2525922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).