1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone

C15H10BrF3O2 — CID 107538015

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(F)c(F)c2Br)cc1F
InChIInChI=1S/C15H10BrF3O2/c1-21-13-5-2-8(6-11(13)18)7-12(20)9-3-4-10(17)15(19)14(9)16/h2-6H,7H2,1H3
InChIKeyWJRVOQBUXRWICF-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.30
Rot. Bonds4

About 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone

1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 107538015) has the molecular formula C15H10BrF3O2 and a molecular weight of 359.14 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID107538015
Molecular FormulaC15H10BrF3O2
Molecular Weight359.14 g/mol
Exact Mass357.98
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(F)c(F)c2Br)cc1F
InChIInChI=1S/C15H10BrF3O2/c1-21-13-5-2-8(6-11(13)18)7-12(20)9-3-4-10(17)15(19)14(9)16/h2-6H,7H2,1H3
InChIKeyWJRVOQBUXRWICF-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 107538191
1-(2-bromo-3-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966188
1-(2-bromo-5-methoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 105086081
1-(4-chloro-2,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966239
2-(3-bromo-4-fluorophenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790005
1-(3,5-dimethylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966135
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675
2-(3-bromo-4-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273091
2-(3-chloro-4-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 103805212
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 114964656

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 107538015) is 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)c2ccc(F)c(F)c2Br)cc1F.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is WJRVOQBUXRWICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2/c1-21-13-5-2-8(6-11(13)18)7-12(20)9-3-4-10(17)15(19)14(9)16/h2-6H,7H2,1H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 359.14 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 107538015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).