1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone

C16H14BrF2NO2S — CID 110826068

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(SC(F)F)cc2)cc1Br
InChIInChI=1S/C16H14BrF2NO2S/c1-22-15-7-2-10(8-13(15)17)14(21)9-20-11-3-5-12(6-4-11)23-16(18)19/h2-8,16,20H,9H2,1H3
InChIKeyXKVUIZKHBFOFKM-UHFFFAOYSA-N
MW402.26 g/mol
LogP5.07
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone (PubChem CID 110826068) has the molecular formula C16H14BrF2NO2S and a molecular weight of 402.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone
PubChem CID110826068
Molecular FormulaC16H14BrF2NO2S
Molecular Weight402.26 g/mol
Exact Mass400.99
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(SC(F)F)cc2)cc1Br
InChIInChI=1S/C16H14BrF2NO2S/c1-22-15-7-2-10(8-13(15)17)14(21)9-20-11-3-5-12(6-4-11)23-16(18)19/h2-8,16,20H,9H2,1H3
InChIKeyXKVUIZKHBFOFKM-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromoanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823677
N-[4-(difluoromethylsulfanyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 26908446
4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide
CID 110826037
1-(4-methoxy-3-methylphenyl)-2-(4-methylanilino)ethanone
CID 94279481
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
N-(3-chloro-4-methoxyphenyl)-4-(difluoromethylsulfanyl)benzamide
CID 24616144
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-[4-(difluoromethylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117334188
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4,5-dimethoxy-2-methylanilino)acetamide
CID 9105236

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone (CID 110826068) is 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone is COc1ccc(C(=O)CNc2ccc(SC(F)F)cc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone?
The InChIKey is XKVUIZKHBFOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO2S/c1-22-15-7-2-10(8-13(15)17)14(21)9-20-11-3-5-12(6-4-11)23-16(18)19/h2-8,16,20H,9H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone has a molecular weight of 402.26 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone is sourced from PubChem (CID 110826068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).