1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid

C8H8BrFO2 — CID 66982269

IUPAC1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CBr)C=CC=C(F)C1
InChIInChI=1S/C8H8BrFO2/c9-5-8(7(11)12)3-1-2-6(10)4-8/h1-3H,4-5H2,(H,11,12)
InChIKeyBJINJXODFISXDU-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.27
Rot. Bonds2

About 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid

1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66982269) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66982269
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Name1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CBr)C=CC=C(F)C1
InChIInChI=1S/C8H8BrFO2/c9-5-8(7(11)12)3-1-2-6(10)4-8/h1-3H,4-5H2,(H,11,12)
InChIKeyBJINJXODFISXDU-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 52.27
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

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
6-Bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151124282
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
1,6-Dibromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 153732186
6,6-Bis(bromomethyl)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 153890553

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 66982269) is 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(CBr)C=CC=C(F)C1.
What is the InChIKey of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BJINJXODFISXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c9-5-8(7(11)12)3-1-2-6(10)4-8/h1-3H,4-5H2,(H,11,12).
What are the key properties of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 235.05 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66982269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).