3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid

C12H15FO3 — CID 117325215

IUPAC3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cccc(F)c1C(C)(C)CC(=O)O
InChIInChI=1S/C12H15FO3/c1-12(2,7-10(14)15)11-8(13)5-4-6-9(11)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyHMUHRHMFNQYWGS-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.59
Rot. Bonds4

About 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid

3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 117325215) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
PubChem CID117325215
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cccc(F)c1C(C)(C)CC(=O)O
InChIInChI=1S/C12H15FO3/c1-12(2,7-10(14)15)11-8(13)5-4-6-9(11)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyHMUHRHMFNQYWGS-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]acetic acid
CID 84693330
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
4-amino-2-(2-fluoro-6-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113389409
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 119138916
methyl 2-(2-fluoro-6-methoxyphenyl)-2-(prop-2-enylamino)propanoate
CID 113388820
2-(butan-2-ylamino)-2-(2-fluoro-6-methoxyphenyl)propanamide
CID 113388819
3-(4-fluoro-3-methoxyphenoxy)-3-methylbutanoic acid
CID 146594826

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid (CID 117325215) is 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid is COc1cccc(F)c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is HMUHRHMFNQYWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-12(2,7-10(14)15)11-8(13)5-4-6-9(11)16-3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid?
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117325215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).