1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H8F2O4 — CID 150285394

IUPAC1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(F)(C(=O)O)C(F)C(C(=O)O)=C1
InChIInChI=1S/C9H8F2O4/c1-4-2-5(7(12)13)6(10)9(11,3-4)8(14)15/h2-3,6H,1H3,(H,12,13)(H,14,15)
InChIKeyGGLWTJIFSBNBPI-UHFFFAOYSA-N
MW218.16 g/mol
LogP1.09
Rot. Bonds2

About 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150285394) has the molecular formula C9H8F2O4 and a molecular weight of 218.16 g/mol. Its IUPAC name is 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150285394
Molecular FormulaC9H8F2O4
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(F)(C(=O)O)C(F)C(C(=O)O)=C1
InChIInChI=1S/C9H8F2O4/c1-4-2-5(7(12)13)6(10)9(11,3-4)8(14)15/h2-3,6H,1H3,(H,12,13)(H,14,15)
InChIKeyGGLWTJIFSBNBPI-UHFFFAOYSA-N
XLogP1.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150285394) is 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(F)(C(=O)O)C(F)C(C(=O)O)=C1.
What is the InChIKey of 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GGLWTJIFSBNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O4/c1-4-2-5(7(12)13)6(10)9(11,3-4)8(14)15/h2-3,6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 218.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150285394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).