4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H8BrFO2 — CID 154432647

IUPAC4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C=C(Br)C=CC1C=O
InChIInChI=1S/C8H8BrFO2/c1-12-8(10)4-7(9)3-2-6(8)5-11/h2-6H,1H3
InChIKeyIRTFEOOXYHOLAN-UHFFFAOYSA-N
MW235.05 g/mol
LogP1.96
Rot. Bonds2

About 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 154432647) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID154432647
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Name4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C=C(Br)C=CC1C=O
InChIInChI=1S/C8H8BrFO2/c1-12-8(10)4-7(9)3-2-6(8)5-11/h2-6H,1H3
InChIKeyIRTFEOOXYHOLAN-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 154432647) is 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(F)C=C(Br)C=CC1C=O.
What is the InChIKey of 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IRTFEOOXYHOLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c1-12-8(10)4-7(9)3-2-6(8)5-11/h2-6H,1H3.
What are the key properties of 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 235.05 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 154432647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).