6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H9FO2 — CID 171557346

IUPAC6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(F)=CCC1
InChIInChI=1S/C8H9FO2/c1-5-3-2-4-6(9)7(5)8(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyHWISAXPKTYDDQZ-UHFFFAOYSA-N
MW156.16 g/mol
LogP2.03
Rot. Bonds1

About 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid

6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 171557346) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID171557346
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(F)=CCC1
InChIInChI=1S/C8H9FO2/c1-5-3-2-4-6(9)7(5)8(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyHWISAXPKTYDDQZ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 171557346) is 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1=C(C(=O)O)C(F)=CCC1.
What is the InChIKey of 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HWISAXPKTYDDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-5-3-2-4-6(9)7(5)8(10)11/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid?
6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 156.16 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 171557346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).