3-(2-fluoro-4,6-dimethylphenyl)butanoic acid

C12H15FO2 — CID 84781229

IUPAC3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
SMILESCc1cc(C)c(C(C)CC(=O)O)c(F)c1
InChIInChI=1S/C12H15FO2/c1-7-4-8(2)12(10(13)5-7)9(3)6-11(14)15/h4-5,9H,6H2,1-3H3,(H,14,15)
InChIKeyCFHOYICAFPVPQU-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.02
Rot. Bonds3

About 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid

3-(2-fluoro-4,6-dimethylphenyl)butanoic acid (PubChem CID 84781229) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
PubChem CID84781229
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
SMILESCc1cc(C)c(C(C)CC(=O)O)c(F)c1
InChIInChI=1S/C12H15FO2/c1-7-4-8(2)12(10(13)5-7)9(3)6-11(14)15/h4-5,9H,6H2,1-3H3,(H,14,15)
InChIKeyCFHOYICAFPVPQU-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166
2-(2-fluoro-4,6-dimethylphenyl)propanoic acid
CID 84773931
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
CID 58964845
3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
3-(3-chloro-6-fluoro-2-methylphenyl)butanoic acid
CID 84794038
3-(2,3-difluoro-6-hydroxyphenyl)butanoic acid
CID 83886950
1-(2-fluoro-4,6-dimethylphenyl)-2-propan-2-ylsulfanylethanol
CID 106881058
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
CID 84690415
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
3-(3-chloro-2,6-difluorophenyl)butanoic acid
CID 84698122
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
CID 84704398

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid?
The IUPAC name of 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid (CID 84781229) is 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid is Cc1cc(C)c(C(C)CC(=O)O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid?
The InChIKey is CFHOYICAFPVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-7-4-8(2)12(10(13)5-7)9(3)6-11(14)15/h4-5,9H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid?
3-(2-fluoro-4,6-dimethylphenyl)butanoic acid has a molecular weight of 210.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84781229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).