methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate

C11H9BrF4O3 — CID 73427434

IUPACmethyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(c1cc(Br)ccc1OC)C(F)(F)F
InChIInChI=1S/C11H9BrF4O3/c1-18-8-4-3-6(12)5-7(8)10(13,9(17)19-2)11(14,15)16/h3-5H,1-2H3
InChIKeyKOJVGMSDKPOSFV-UHFFFAOYSA-N
MW345.09 g/mol
LogP3.36
Rot. Bonds3

About methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate

methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate (PubChem CID 73427434) has the molecular formula C11H9BrF4O3 and a molecular weight of 345.09 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
PubChem CID73427434
Molecular FormulaC11H9BrF4O3
Molecular Weight345.09 g/mol
Exact Mass343.97
IUPAC Namemethyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(c1cc(Br)ccc1OC)C(F)(F)F
InChIInChI=1S/C11H9BrF4O3/c1-18-8-4-3-6(12)5-7(8)10(13,9(17)19-2)11(14,15)16/h3-5H,1-2H3
InChIKeyKOJVGMSDKPOSFV-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
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methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
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N-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropanamide
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1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
methyl (3R)-5-(5-bromo-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
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(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
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1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
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ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate (CID 73427434) is methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate is COC(=O)C(F)(c1cc(Br)ccc1OC)C(F)(F)F.
What is the InChIKey of methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate?
The InChIKey is KOJVGMSDKPOSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O3/c1-18-8-4-3-6(12)5-7(8)10(13,9(17)19-2)11(14,15)16/h3-5H,1-2H3.
What are the key properties of methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate?
methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate has a molecular weight of 345.09 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 73427434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).