methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate

C8H8BrFO2 — CID 86601700

IUPACmethyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(F)(Br)C1
InChIInChI=1S/C8H8BrFO2/c1-12-7(11)6-3-2-4-8(9,10)5-6/h2-4H,5H2,1H3
InChIKeyARDSYZUSCUACAJ-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.11
Rot. Bonds1

About methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate

methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 86601700) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate
PubChem CID86601700
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Namemethyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(F)(Br)C1
InChIInChI=1S/C8H8BrFO2/c1-12-7(11)6-3-2-4-8(9,10)5-6/h2-4H,5H2,1H3
InChIKeyARDSYZUSCUACAJ-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate (CID 86601700) is methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(F)(Br)C1.
What is the InChIKey of methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ARDSYZUSCUACAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c1-12-7(11)6-3-2-4-8(9,10)5-6/h2-4H,5H2,1H3.
What are the key properties of methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate?
methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 235.05 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-5-fluorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 86601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).