3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid

C7H6F2O2 — CID 156827829

IUPAC3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(F)=CC(F)C1
InChIInChI=1S/C7H6F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1,3,6H,2H2,(H,10,11)
InChIKeyPVIQYAVMUBWMOC-UHFFFAOYSA-N
MW160.12 g/mol
LogP1.59
Rot. Bonds1

About 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid

3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 156827829) has the molecular formula C7H6F2O2 and a molecular weight of 160.12 g/mol. Its IUPAC name is 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID156827829
Molecular FormulaC7H6F2O2
Molecular Weight160.12 g/mol
Exact Mass160.03
IUPAC Name3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(F)=CC(F)C1
InChIInChI=1S/C7H6F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1,3,6H,2H2,(H,10,11)
InChIKeyPVIQYAVMUBWMOC-UHFFFAOYSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid (CID 156827829) is 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(F)=CC(F)C1.
What is the InChIKey of 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is PVIQYAVMUBWMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1,3,6H,2H2,(H,10,11).
What are the key properties of 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid?
3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 160.12 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluorocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 156827829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).