3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid

C13H16F2O4 — CID 117438009

IUPAC3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(CC(C)(C)C(=O)O)c(F)c(OC)c1F
InChIInChI=1S/C13H16F2O4/c1-13(2,12(16)17)6-7-5-8(18-3)10(15)11(19-4)9(7)14/h5H,6H2,1-4H3,(H,16,17)
InChIKeyKSITXIKKUHDSMQ-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.64
Rot. Bonds5

About 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid

3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117438009) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117438009
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(CC(C)(C)C(=O)O)c(F)c(OC)c1F
InChIInChI=1S/C13H16F2O4/c1-13(2,12(16)17)6-7-5-8(18-3)10(15)11(19-4)9(7)14/h5H,6H2,1-4H3,(H,16,17)
InChIKeyKSITXIKKUHDSMQ-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117353387
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 117472164
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid (CID 117438009) is 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid is COc1cc(CC(C)(C)C(=O)O)c(F)c(OC)c1F.
What is the InChIKey of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is KSITXIKKUHDSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-13(2,12(16)17)6-7-5-8(18-3)10(15)11(19-4)9(7)14/h5H,6H2,1-4H3,(H,16,17).
What are the key properties of 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid?
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 274.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117438009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).