5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid

C13H9F4NO2 — CID 142662323

IUPAC5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C(F)C(F)C(F)(F)C(Nc2ccccc2)=C1
InChIInChI=1S/C13H9F4NO2/c14-10-8(12(19)20)6-9(13(16,17)11(10)15)18-7-4-2-1-3-5-7/h1-6,11,18H,(H,19,20)
InChIKeyCTOAIYIGXACZIZ-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.28
Rot. Bonds3

About 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid

5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142662323) has the molecular formula C13H9F4NO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142662323
Molecular FormulaC13H9F4NO2
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C(F)C(F)C(F)(F)C(Nc2ccccc2)=C1
InChIInChI=1S/C13H9F4NO2/c14-10-8(12(19)20)6-9(13(16,17)11(10)15)18-7-4-2-1-3-5-7/h1-6,11,18H,(H,19,20)
InChIKeyCTOAIYIGXACZIZ-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid (CID 142662323) is 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=C(F)C(F)C(F)(F)C(Nc2ccccc2)=C1.
What is the InChIKey of 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CTOAIYIGXACZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2/c14-10-8(12(19)20)6-9(13(16,17)11(10)15)18-7-4-2-1-3-5-7/h1-6,11,18H,(H,19,20).
What are the key properties of 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid?
5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 287.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-2,3,4,4-tetrafluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142662323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).