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

C8H7FO4 — CID 22140233

IUPAC1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(F)(C(=O)O)C1
InChIInChI=1S/C8H7FO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeySPNKRWLNDSRCFM-UHFFFAOYSA-N
MW186.14 g/mol
LogP0.75
Rot. Bonds2

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

1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 22140233) has the molecular formula C8H7FO4 and a molecular weight of 186.14 g/mol. Its IUPAC name is 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID22140233
Molecular FormulaC8H7FO4
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Name1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(F)(C(=O)O)C1
InChIInChI=1S/C8H7FO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeySPNKRWLNDSRCFM-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 22140233) is 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid is O=C(O)C1=CC=CC(F)(C(=O)O)C1.
What is the InChIKey of 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SPNKRWLNDSRCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 186.14 g/mol, XLogP of 0.75, 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-1,3-dicarboxylic acid is sourced from PubChem (CID 22140233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).