2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H11FO4 — CID 67289224

IUPAC2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(F)C(C(=O)O)C=C1
InChIInChI=1S/C10H11FO4/c1-5-3-4-6(8(12)13)10(2,11)7(5)9(14)15/h3-4,6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPTQCIZHOTKFKJX-UHFFFAOYSA-N
MW214.19 g/mol
LogP1.39
Rot. Bonds2

About 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 67289224) has the molecular formula C10H11FO4 and a molecular weight of 214.19 g/mol. Its IUPAC name is 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID67289224
Molecular FormulaC10H11FO4
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(F)C(C(=O)O)C=C1
InChIInChI=1S/C10H11FO4/c1-5-3-4-6(8(12)13)10(2,11)7(5)9(14)15/h3-4,6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyPTQCIZHOTKFKJX-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 67289224) is 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(C)(F)C(C(=O)O)C=C1.
What is the InChIKey of 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is PTQCIZHOTKFKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4/c1-5-3-4-6(8(12)13)10(2,11)7(5)9(14)15/h3-4,6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 214.19 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 67289224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).