1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H5F3O4 — CID 139620141

IUPAC1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(F)C=C(F)C1(F)C(=O)O
InChIInChI=1S/C8H5F3O4/c9-3-1-4(6(12)13)8(11,7(14)15)5(10)2-3/h1-2,4H,(H,12,13)(H,14,15)
InChIKeyFJEYNQHKHPJDOO-UHFFFAOYSA-N
MW222.12 g/mol
LogP1.20
Rot. Bonds2

About 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139620141) has the molecular formula C8H5F3O4 and a molecular weight of 222.12 g/mol. Its IUPAC name is 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139620141
Molecular FormulaC8H5F3O4
Molecular Weight222.12 g/mol
Exact Mass222.01
IUPAC Name1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(F)C=C(F)C1(F)C(=O)O
InChIInChI=1S/C8H5F3O4/c9-3-1-4(6(12)13)8(11,7(14)15)5(10)2-3/h1-2,4H,(H,12,13)(H,14,15)
InChIKeyFJEYNQHKHPJDOO-UHFFFAOYSA-N
XLogP1.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139620141) is 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=C(F)C=C(F)C1(F)C(=O)O.
What is the InChIKey of 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is FJEYNQHKHPJDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4/c9-3-1-4(6(12)13)8(11,7(14)15)5(10)2-3/h1-2,4H,(H,12,13)(H,14,15).
What are the key properties of 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 222.12 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139620141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).