3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid

C12H15FO3 — CID 84690415

IUPAC3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(F)c(C(C)CC(=O)O)c1C
InChIInChI=1S/C12H15FO3/c1-7(6-11(14)15)12-8(2)10(16-3)5-4-9(12)13/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyAQJHGTITQNMVPO-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.72
Rot. Bonds4

About 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid

3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid (PubChem CID 84690415) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
PubChem CID84690415
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(F)c(C(C)CC(=O)O)c1C
InChIInChI=1S/C12H15FO3/c1-7(6-11(14)15)12-8(2)10(16-3)5-4-9(12)13/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyAQJHGTITQNMVPO-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
CID 84794038
3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
CID 84813959
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
3-[3-(2-fluorophenyl)-4-methoxyphenyl]butanoic acid
CID 82543265
3-[4-fluoro-3-(2-methoxyphenyl)phenyl]butanoic acid
CID 82543204
2-(6-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117328473
3-(3-fluoro-6-methoxy-2-pyridinyl)butanoic acid
CID 84679533
2-(3,6-dimethoxy-2-methylphenyl)propan-1-ol
CID 117300482
3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]butanoic acid
CID 82543076

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid (CID 84690415) is 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid is COc1ccc(F)c(C(C)CC(=O)O)c1C.
What is the InChIKey of 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid?
The InChIKey is AQJHGTITQNMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-7(6-11(14)15)12-8(2)10(16-3)5-4-9(12)13/h4-5,7H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid?
3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 84690415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).