1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate

C8H7BrFO2- — CID 86658947

IUPAC1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate
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)/p-1
InChIKeyBJINJXODFISXDU-UHFFFAOYSA-M
MW234.04 g/mol
LogP0.93
Rot. Bonds2

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

1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 86658947) has the molecular formula C8H7BrFO2- and a molecular weight of 234.04 g/mol. Its IUPAC name is 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID86658947
Molecular FormulaC8H7BrFO2-
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate
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)/p-1
InChIKeyBJINJXODFISXDU-UHFFFAOYSA-M
XLogP0.93
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151124282
1-(2-Bromoethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 174680138
4-Bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 175524468
1-(Bromomethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67562255

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate (CID 86658947) is 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate is O=C([O-])C1(CBr)C=CC=C(F)C1.
What is the InChIKey of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BJINJXODFISXDU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate?
1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 234.04 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 86658947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).