2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone

C13H10BrClFNO2 — CID 114270934

IUPAC2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)COc2cc(F)c(Br)cc2Cl)c1
InChIInChI=1S/C13H10BrClFNO2/c1-17-3-2-8(6-17)12(18)7-19-13-5-11(16)9(14)4-10(13)15/h2-6H,7H2,1H3
InChIKeyTWWHPPWJZKOWNG-UHFFFAOYSA-N
MW346.58 g/mol
LogP3.84
Rot. Bonds4

About 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone

2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 114270934) has the molecular formula C13H10BrClFNO2 and a molecular weight of 346.58 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID114270934
Molecular FormulaC13H10BrClFNO2
Molecular Weight346.58 g/mol
Exact Mass344.96
IUPAC Name2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)COc2cc(F)c(Br)cc2Cl)c1
InChIInChI=1S/C13H10BrClFNO2/c1-17-3-2-8(6-17)12(18)7-19-13-5-11(16)9(14)4-10(13)15/h2-6H,7H2,1H3
InChIKeyTWWHPPWJZKOWNG-UHFFFAOYSA-N
XLogP3.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,5-dichlorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 106544771
2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 103483425
2-(2,3-difluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 55144573
2-(2-methylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 43413142
2-(2-methoxy-4-methylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 43413893
2-(4-bromo-2,5-dichlorophenoxy)-1-(2,4-difluorophenyl)ethanone
CID 107659375
2-(2-methyl-5-propan-2-ylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 60623581
2-(2-bromo-4-chlorophenoxy)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 55373790
1-(1-methylpyrrol-3-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624057
1-(4-bromophenyl)-2-(2-chloro-4-fluorophenoxy)ethanone
CID 60624463
2-(4-bromo-2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 107659402
2-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)ethanone
CID 114674085

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone (CID 114270934) is 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(C(=O)COc2cc(F)c(Br)cc2Cl)c1.
What is the InChIKey of 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is TWWHPPWJZKOWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO2/c1-17-3-2-8(6-17)12(18)7-19-13-5-11(16)9(14)4-10(13)15/h2-6H,7H2,1H3.
What are the key properties of 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 346.58 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 114270934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).