1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone

C13H10BrFO2S — CID 107169832

IUPAC1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2sccc2Br)cc1F
InChIInChI=1S/C13H10BrFO2S/c1-8-2-3-9(6-11(8)15)17-7-12(16)13-10(14)4-5-18-13/h2-6H,7H2,1H3
InChIKeyNHBRLSYPUYLSJK-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.22
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone

1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone (PubChem CID 107169832) has the molecular formula C13H10BrFO2S and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
PubChem CID107169832
Molecular FormulaC13H10BrFO2S
Molecular Weight329.19 g/mol
Exact Mass327.96
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2sccc2Br)cc1F
InChIInChI=1S/C13H10BrFO2S/c1-8-2-3-9(6-11(8)15)17-7-12(16)13-10(14)4-5-18-13/h2-6H,7H2,1H3
InChIKeyNHBRLSYPUYLSJK-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
CID 43803922
2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 62033653
7-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114939921
2-(3-bromo-4-fluorophenoxy)-1-(3,4-dimethylphenyl)ethanone
CID 83234637
N-(2-bromophenyl)-2-(3-fluoro-4-methylphenoxy)acetamide
CID 107171288
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone (CID 107169832) is 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)c2sccc2Br)cc1F.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone?
The InChIKey is NHBRLSYPUYLSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO2S/c1-8-2-3-9(6-11(8)15)17-7-12(16)13-10(14)4-5-18-13/h2-6H,7H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone has a molecular weight of 329.19 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone is sourced from PubChem (CID 107169832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).