3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid

C12H14F2O2 — CID 117328547

IUPAC3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(F)c(F)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H14F2O2/c1-7-4-8(10(14)9(13)5-7)6-12(2,3)11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyAKAMABYJNSVQAK-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.93
Rot. Bonds3

About 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid

3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117328547) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117328547
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(F)c(F)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H14F2O2/c1-7-4-8(10(14)9(13)5-7)6-12(2,3)11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyAKAMABYJNSVQAK-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
CID 117398979
3-(2-fluoro-5-methoxy-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117353387
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid (CID 117328547) is 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid is Cc1cc(F)c(F)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is AKAMABYJNSVQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-7-4-8(10(14)9(13)5-7)6-12(2,3)11(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid?
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 228.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117328547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).