2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one

C8H8BrFO3 — CID 125485506

IUPAC2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Br)=C1F
InChIInChI=1S/C8H8BrFO3/c1-12-8(13-2)4-3-5(11)6(9)7(8)10/h3-4H,1-2H3
InChIKeySLTMEANKTNNAOW-UHFFFAOYSA-N
MW251.05 g/mol
LogP1.69
Rot. Bonds2

About 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one

2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 125485506) has the molecular formula C8H8BrFO3 and a molecular weight of 251.05 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID125485506
Molecular FormulaC8H8BrFO3
Molecular Weight251.05 g/mol
Exact Mass249.96
IUPAC Name2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C(Br)=C1F
InChIInChI=1S/C8H8BrFO3/c1-12-8(13-2)4-3-5(11)6(9)7(8)10/h3-4H,1-2H3
InChIKeySLTMEANKTNNAOW-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485783
2,5-Cyclohexadien-1-one, 2-bromo-4,4-dimethoxy-
CID 592864
2,5-Cyclohexadien-1-one, 3-bromo-4,4-dimethoxy-
CID 10955448
2,6-Dibromo-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 13723715
2,3-Difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125484754
3-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125490292
3-Bromo-4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
CID 11514613
6-Bromo-4,4-dimethoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 132938540

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 125485506) is 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C(Br)=C1F.
What is the InChIKey of 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is SLTMEANKTNNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO3/c1-12-8(13-2)4-3-5(11)6(9)7(8)10/h3-4H,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 251.05 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 125485506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).