1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid

C7H3F5O2 — CID 22242321

IUPAC1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=C(F)C(F)=C(F)C1F
InChIInChI=1S/C7H3F5O2/c8-2-1-7(12,6(13)14)5(11)4(10)3(2)9/h1,5H,(H,13,14)
InChIKeyRXLQQMRMTAIXGQ-UHFFFAOYSA-N
MW214.09 g/mol
LogP2.13
Rot. Bonds1

About 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid

1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22242321) has the molecular formula C7H3F5O2 and a molecular weight of 214.09 g/mol. Its IUPAC name is 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22242321
Molecular FormulaC7H3F5O2
Molecular Weight214.09 g/mol
Exact Mass214.01
IUPAC Name1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=C(F)C(F)=C(F)C1F
InChIInChI=1S/C7H3F5O2/c8-2-1-7(12,6(13)14)5(11)4(10)3(2)9/h1,5H,(H,13,14)
InChIKeyRXLQQMRMTAIXGQ-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid (CID 22242321) is 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(F)C=C(F)C(F)=C(F)C1F.
What is the InChIKey of 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RXLQQMRMTAIXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5O2/c8-2-1-7(12,6(13)14)5(11)4(10)3(2)9/h1,5H,(H,13,14).
What are the key properties of 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid?
1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 214.09 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22242321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).