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

C8H8BrFO2 — CID 151124282

IUPAC6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(F)=CC1Br
InChIInChI=1S/C8H8BrFO2/c1-8(7(11)12)3-2-5(10)4-6(8)9/h2-4,6H,1H3,(H,11,12)
InChIKeyMSVWDIZBTSHZOG-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.26
Rot. Bonds1

About 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid

6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151124282) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151124282
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Name6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(F)=CC1Br
InChIInChI=1S/C8H8BrFO2/c1-8(7(11)12)3-2-5(10)4-6(8)9/h2-4,6H,1H3,(H,11,12)
InChIKeyMSVWDIZBTSHZOG-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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Related Compounds

1-(Bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 66982269
6-Bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67053550
6-Bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67355463
1-(Bromomethyl)-3-fluorobenzoate
CID 86658947
2-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 149688856
4-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
4-Bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 150325625
4-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 150960154
5-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 151919545
3-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 152484956
4-Bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 152514101
1,6-Dibromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 153732186

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 151124282) is 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC(F)=CC1Br.
What is the InChIKey of 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MSVWDIZBTSHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c1-8(7(11)12)3-2-5(10)4-6(8)9/h2-4,6H,1H3,(H,11,12).
What are the key properties of 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-4-fluoro-1-methylcyclohexa-2,4-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 6-bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151124282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).