5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid

C12H12F2O4 — CID 117398703

IUPAC5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)c(F)c(C(=O)O)c1
InChIInChI=1S/C12H12F2O4/c1-12(2,5-9(15)16)6-3-7(11(17)18)10(14)8(13)4-6/h3-4H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLPOUKLLWKBREMC-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.42
Rot. Bonds4

About 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid

5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid (PubChem CID 117398703) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
PubChem CID117398703
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)c(F)c(C(=O)O)c1
InChIInChI=1S/C12H12F2O4/c1-12(2,5-9(15)16)6-3-7(11(17)18)10(14)8(13)4-6/h3-4H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLPOUKLLWKBREMC-UHFFFAOYSA-N
XLogP2.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117471936
3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
CID 117367150
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid (CID 117398703) is 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid is CC(C)(CC(=O)O)c1cc(F)c(F)c(C(=O)O)c1.
What is the InChIKey of 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid?
The InChIKey is LPOUKLLWKBREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-12(2,5-9(15)16)6-3-7(11(17)18)10(14)8(13)4-6/h3-4H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid?
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid has a molecular weight of 258.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid is sourced from PubChem (CID 117398703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).