3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid

C13H17FO4 — CID 117393930

IUPAC3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(C)(C)CC(=O)O)c1F
InChIInChI=1S/C13H17FO4/c1-13(2,7-10(15)16)11-8(17-3)5-6-9(18-4)12(11)14/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeySOLCEBHEICEPPM-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.60
Rot. Bonds5

About 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid

3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid (PubChem CID 117393930) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
PubChem CID117393930
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(C(C)(C)CC(=O)O)c1F
InChIInChI=1S/C13H17FO4/c1-13(2,7-10(15)16)11-8(17-3)5-6-9(18-4)12(11)14/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeySOLCEBHEICEPPM-UHFFFAOYSA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419964
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]acetic acid
CID 84693330
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
2-(2-fluoro-3,6-dimethoxyphenyl)propan-2-amine
CID 84782823
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid (CID 117393930) is 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid is COc1ccc(OC)c(C(C)(C)CC(=O)O)c1F.
What is the InChIKey of 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid?
The InChIKey is SOLCEBHEICEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-13(2,7-10(15)16)11-8(17-3)5-6-9(18-4)12(11)14/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid?
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117393930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).