5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H8BrFO2 — CID 68918320

IUPAC5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(F)Br
InChIInChI=1S/C8H8BrFO2/c1-5-6(7(11)12)3-2-4-8(5,9)10/h2-5H,1H3,(H,11,12)
InChIKeyCDQUNLCKLCHNMX-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.26
Rot. Bonds1

About 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid

5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 68918320) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID68918320
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Name5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(F)Br
InChIInChI=1S/C8H8BrFO2/c1-5-6(7(11)12)3-2-4-8(5,9)10/h2-5H,1H3,(H,11,12)
InChIKeyCDQUNLCKLCHNMX-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 52.26
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-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 68918320) is 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1C(C(=O)O)=CC=CC1(F)Br.
What is the InChIKey of 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is CDQUNLCKLCHNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c1-5-6(7(11)12)3-2-4-8(5,9)10/h2-5H,1H3,(H,11,12).
What are the key properties of 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 235.05 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 68918320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).