5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

C9H9Br2FO2 — CID 174283767

IUPAC5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(Br)C(F)(Br)C=C1
InChIInChI=1S/C9H9Br2FO2/c1-5-3-4-9(11,12)8(2,10)6(5)7(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyLYMNURHCXPGOQI-UHFFFAOYSA-N
MW327.98 g/mol
LogP3.17
Rot. Bonds1

About 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid

5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 174283767) has the molecular formula C9H9Br2FO2 and a molecular weight of 327.98 g/mol. Its IUPAC name is 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID174283767
Molecular FormulaC9H9Br2FO2
Molecular Weight327.98 g/mol
Exact Mass325.90
IUPAC Name5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(Br)C(F)(Br)C=C1
InChIInChI=1S/C9H9Br2FO2/c1-5-3-4-9(11,12)8(2,10)6(5)7(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyLYMNURHCXPGOQI-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.98
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 174283767) is 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1=C(C(=O)O)C(C)(Br)C(F)(Br)C=C1.
What is the InChIKey of 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is LYMNURHCXPGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2FO2/c1-5-3-4-9(11,12)8(2,10)6(5)7(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 327.98 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-5-fluoro-2,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 174283767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).