3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid

C13H17FO3 — CID 117353387

IUPAC3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C)c(F)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17FO3/c1-8-5-10(17-4)6-9(11(8)14)7-13(2,3)12(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyCFGAECWOQRUHOW-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.80
Rot. Bonds4

About 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid

3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117353387) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117353387
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C)c(F)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17FO3/c1-8-5-10(17-4)6-9(11(8)14)7-13(2,3)12(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyCFGAECWOQRUHOW-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid (CID 117353387) is 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid is COc1cc(C)c(F)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is CFGAECWOQRUHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-8-5-10(17-4)6-9(11(8)14)7-13(2,3)12(15)16/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid?
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 240.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117353387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).