methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate

C8H8BrFO2 — CID 154405573

IUPACmethyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(F)Br
InChIInChI=1S/C8H8BrFO2/c1-12-7(11)6-4-2-3-5-8(6,9)10/h2-6H,1H3
InChIKeyRAYKQRGSUIUEFM-UHFFFAOYSA-N
MW235.05 g/mol
LogP1.96
Rot. Bonds1

About methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate

methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 154405573) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID154405573
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Namemethyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(F)Br
InChIInChI=1S/C8H8BrFO2/c1-12-7(11)6-4-2-3-5-8(6,9)10/h2-6H,1H3
InChIKeyRAYKQRGSUIUEFM-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate (CID 154405573) is methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(F)Br.
What is the InChIKey of methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is RAYKQRGSUIUEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c1-12-7(11)6-4-2-3-5-8(6,9)10/h2-6H,1H3.
What are the key properties of methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate?
methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 235.05 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 154405573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).