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

C8H5F3O4 — CID 139620140

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

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

1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139620140) has the molecular formula C8H5F3O4 and a molecular weight of 222.12 g/mol. Its IUPAC name is 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139620140
Molecular FormulaC8H5F3O4
Molecular Weight222.12 g/mol
Exact Mass222.01
IUPAC Name1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC(F)=C(F)C1(F)C(=O)O
InChIInChI=1S/C8H5F3O4/c9-4-2-1-3(6(12)13)8(11,5(4)10)7(14)15/h1-3H,(H,12,13)(H,14,15)
InChIKeyIOAMBQSLQRNOES-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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Related Compounds

1,2-Dihydrophthalic acid
CID 89904
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
2,3,4,5-Tetrafluorophthalic acid
CID 22392131
1.4-Dimethylphthalsaure
CID 22496637
2-Methylphthalic acid
CID 68489298
1-Fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22283775
1,3,4,5-Tetrafluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 66658539
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-Fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 68661211
1,2,3,4,5-Pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
CID 70357081
1-(Trifluoromethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 85676087
2-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 89391246

Frequently Asked Questions

What is the IUPAC name of 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139620140) is 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=CC(F)=C(F)C1(F)C(=O)O.
What is the InChIKey of 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is IOAMBQSLQRNOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4/c9-4-2-1-3(6(12)13)8(11,5(4)10)7(14)15/h1-3H,(H,12,13)(H,14,15).
What are the key properties of 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,5,6-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 1,5,6-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139620140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).