3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid

C12H15FO2 — CID 84781211

IUPAC3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(C)c(CC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FO2/c1-7-4-8(2)11(13)6-10(7)5-9(3)12(14)15/h4,6,9H,5H2,1-3H3,(H,14,15)
InChIKeyXRNYUCBGNMGBLT-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.71
Rot. Bonds3

About 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid

3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid (PubChem CID 84781211) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
PubChem CID84781211
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(C)c(CC(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FO2/c1-7-4-8(2)11(13)6-10(7)5-9(3)12(14)15/h4,6,9H,5H2,1-3H3,(H,14,15)
InChIKeyXRNYUCBGNMGBLT-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
1-fluoro-2,4-dimethyl-5-(2-methylpropyl)benzene
CID 160613848
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-[5-(difluoromethyl)-2,3-difluorophenyl]-2-methylpropanoic acid
CID 117378292
3-(2,4-difluoro-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117357572
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid (CID 84781211) is 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid is Cc1cc(C)c(CC(C)C(=O)O)cc1F.
What is the InChIKey of 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid?
The InChIKey is XRNYUCBGNMGBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-7-4-8(2)11(13)6-10(7)5-9(3)12(14)15/h4,6,9H,5H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid?
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84781211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).