5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene

C7H8BrFO — CID 154406453

IUPAC5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC(F)=CC1
InChIInChI=1S/C7H8BrFO/c1-10-7(8)4-2-6(9)3-5-7/h2-4H,5H2,1H3
InChIKeyOXIZDKZWGXXQLV-UHFFFAOYSA-N
MW207.04 g/mol
LogP2.54
Rot. Bonds1

About 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene

5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 154406453) has the molecular formula C7H8BrFO and a molecular weight of 207.04 g/mol. Its IUPAC name is 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID154406453
Molecular FormulaC7H8BrFO
Molecular Weight207.04 g/mol
Exact Mass205.97
IUPAC Name5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene
SMILESCOC1(Br)C=CC(F)=CC1
InChIInChI=1S/C7H8BrFO/c1-10-7(8)4-2-6(9)3-5-7/h2-4H,5H2,1H3
InChIKeyOXIZDKZWGXXQLV-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene (CID 154406453) is 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene is COC1(Br)C=CC(F)=CC1.
What is the InChIKey of 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is OXIZDKZWGXXQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFO/c1-10-7(8)4-2-6(9)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene?
5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 207.04 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 154406453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).