1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H9FO2 — CID 67202513

IUPAC1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CCC(F)(C(=O)O)C=C1
InChIInChI=1S/C8H9FO2/c1-6-2-4-8(9,5-3-6)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyZFCSJSCFPOFLMS-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.69
Rot. Bonds1

About 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid

1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67202513) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67202513
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CCC(F)(C(=O)O)C=C1
InChIInChI=1S/C8H9FO2/c1-6-2-4-8(9,5-3-6)7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyZFCSJSCFPOFLMS-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 67202513) is 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CCC(F)(C(=O)O)C=C1.
What is the InChIKey of 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZFCSJSCFPOFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-6-2-4-8(9,5-3-6)7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 156.16 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67202513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).