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

C16H17BrFNO2 — CID 114674086

IUPAC2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)COc2cc(Br)ccc2F)c1C
InChIInChI=1S/C16H17BrFNO2/c1-4-19-10(2)7-13(11(19)3)15(20)9-21-16-8-12(17)5-6-14(16)18/h5-8H,4,9H2,1-3H3
InChIKeyPNFFEAPXENYULI-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.29
Rot. Bonds5

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

2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 114674086) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID114674086
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)COc2cc(Br)ccc2F)c1C
InChIInChI=1S/C16H17BrFNO2/c1-4-19-10(2)7-13(11(19)3)15(20)9-21-16-8-12(17)5-6-14(16)18/h5-8H,4,9H2,1-3H3
InChIKeyPNFFEAPXENYULI-UHFFFAOYSA-N
XLogP4.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525714
2-(5-bromo-2-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 114674097
2-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)ethanone
CID 114674085
2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 115918544
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988584
2-(2-bromo-4-chlorophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786445
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034
2-[(2-bromophenyl)methoxy]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 82809714
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7864937
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 63407913

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 114674086) is 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)COc2cc(Br)ccc2F)c1C.
What is the InChIKey of 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is PNFFEAPXENYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-4-19-10(2)7-13(11(19)3)15(20)9-21-16-8-12(17)5-6-14(16)18/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 354.22 g/mol, XLogP of 4.29, 5 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-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 114674086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).