1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone

C9H7BrClFO2 — CID 86666912

IUPAC1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H7BrClFO2/c1-4(13)5-3-6(11)8(12)7(10)9(5)14-2/h3H,1-2H3
InChIKeyOWYDJMGRODTIQV-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.45
Rot. Bonds2

About 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone

1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone (PubChem CID 86666912) has the molecular formula C9H7BrClFO2 and a molecular weight of 281.51 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone
PubChem CID86666912
Molecular FormulaC9H7BrClFO2
Molecular Weight281.51 g/mol
Exact Mass279.93
IUPAC Name1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(F)c1Br
InChIInChI=1S/C9H7BrClFO2/c1-4(13)5-3-6(11)8(12)7(10)9(5)14-2/h3H,1-2H3
InChIKeyOWYDJMGRODTIQV-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)-6-chloro-4H-chromen-4-one
CID 919323
8-Bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
CID 42597114
(s)-8-Bromo-6-chloro-2-pentylchroman-4-one
CID 66560391
3'-Bromo-5'-chloro-2'-hydroxyacetophenone
CID 2735546
3-Bromo-6-chlorochromone
CID 3498945
8-Bromo-6-chloro-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 42598460
8-Bromo-6-chloro-2-pentylchromen-4-one
CID 66560311
(2R)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
CID 66560312
Methyl 3-(8-bromo-6-chloro-4-oxo-2,3-dihydrochromen-2-yl)propanoate
CID 118720022
3'-Bromo-5'-chloro-2'-hydroxy-4-methoxychalcone
CID 6159134
7-Bromo-5-chloro-2,3-dihydro-1-benzofuran-3-one
CID 43511785
1-(3-Bromo-5-fluoro-2-methoxyphenyl)ethanone
CID 83900099

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone (CID 86666912) is 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone is COc1c(C(C)=O)cc(Cl)c(F)c1Br.
What is the InChIKey of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is OWYDJMGRODTIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO2/c1-4(13)5-3-6(11)8(12)7(10)9(5)14-2/h3H,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone?
1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 281.51 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 86666912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).