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

C8H9FO3 — CID 125490292

IUPAC3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1F
InChIInChI=1S/C8H9FO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKeyBLBPIFYMBUFRDJ-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.97
Rot. Bonds2

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

3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 125490292) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID125490292
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=CC(=O)C=C1F
InChIInChI=1S/C8H9FO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKeyBLBPIFYMBUFRDJ-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
CID 586404
2-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485783
2-Fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
CID 125486139
2,5-Cyclohexadien-1-one, 3-bromo-4,4-dimethoxy-
CID 10955448
2-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 12153806
4,4-Dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 12488286
4-Methoxy-4-[(propan-2-yl)oxy]cyclohexa-2,5-dien-1-one
CID 12935901
3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 14149166
2-Iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 69174628
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-2,3-dimethyl-
CID 11275394
3-Iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 50941185

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 125490292) is 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=CC(=O)C=C1F.
What is the InChIKey of 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is BLBPIFYMBUFRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-11-8(12-2)4-3-6(10)5-7(8)9/h3-5H,1-2H3.
What are the key properties of 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 172.15 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 125490292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).