1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H7FO4 — CID 22283775

IUPAC1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)C(=O)O
InChIInChI=1S/C8H7FO4/c9-8(7(12)13)4-2-1-3-5(8)6(10)11/h1-5H,(H,10,11)(H,12,13)
InChIKeyXFFVWQRWVKPHDE-UHFFFAOYSA-N
MW186.14 g/mol
LogP0.61
Rot. Bonds2

About 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 22283775) has the molecular formula C8H7FO4 and a molecular weight of 186.14 g/mol. Its IUPAC name is 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID22283775
Molecular FormulaC8H7FO4
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Name1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)C(=O)O
InChIInChI=1S/C8H7FO4/c9-8(7(12)13)4-2-1-3-5(8)6(10)11/h1-5H,(H,10,11)(H,12,13)
InChIKeyXFFVWQRWVKPHDE-UHFFFAOYSA-N
XLogP0.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 50.61
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
Cyclobut-3-ene-1,2-dicarboxylic acid
CID 22316112
1.4-Dimethylphthalsaure
CID 22496637
Potassium monohydrophthalate
CID 67907901
2-Methylphthalic acid
CID 68489298
2-Bromo-benzenedicarboxylic acid
CID 132277012
1-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21264421
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

Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 22283775) is 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=CC=CC1(F)C(=O)O.
What is the InChIKey of 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is XFFVWQRWVKPHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4/c9-8(7(12)13)4-2-1-3-5(8)6(10)11/h1-5H,(H,10,11)(H,12,13).
What are the key properties of 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 186.14 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 22283775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).