1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone

C13H9Br2FO2S — CID 115800177

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)c2cc(Br)c(Br)s2)c1F
InChIInChI=1S/C13H9Br2FO2S/c1-18-10-4-2-3-7(12(10)16)5-9(17)11-6-8(14)13(15)19-11/h2-4,6H,5H2,1H3
InChIKeyPRSPYRXZWYKBEU-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.85
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone

1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone (PubChem CID 115800177) has the molecular formula C13H9Br2FO2S and a molecular weight of 408.09 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
PubChem CID115800177
Molecular FormulaC13H9Br2FO2S
Molecular Weight408.09 g/mol
Exact Mass405.87
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)c2cc(Br)c(Br)s2)c1F
InChIInChI=1S/C13H9Br2FO2S/c1-18-10-4-2-3-7(12(10)16)5-9(17)11-6-8(14)13(15)19-11/h2-4,6H,5H2,1H3
InChIKeyPRSPYRXZWYKBEU-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793438
1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800328
1-(2-bromo-5-fluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800218
1-(4,5-dibromothiophen-2-yl)-2-(2,4-difluorophenyl)ethanone
CID 80532645
1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)ethanone
CID 80532635
4,5-dibromo-N-[(2-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 27824436
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
1-(5-bromo-2-chlorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800078
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-fluorophenyl)ethanone
CID 102826498
1-(2-aminophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 113453735
1-(2,5-difluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793432
1-(2,4-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793440

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone (CID 115800177) is 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone is COc1cccc(CC(=O)c2cc(Br)c(Br)s2)c1F.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
The InChIKey is PRSPYRXZWYKBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FO2S/c1-18-10-4-2-3-7(12(10)16)5-9(17)11-6-8(14)13(15)19-11/h2-4,6H,5H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone?
1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone has a molecular weight of 408.09 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone is sourced from PubChem (CID 115800177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).