2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one

C8H8F2O3 — CID 125484593

IUPAC2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=C(F)C(=O)C=C1F
InChIInChI=1S/C8H8F2O3/c1-12-8(13-2)4-5(9)6(11)3-7(8)10/h3-4H,1-2H3
InChIKeyXISWLHRELHDRFN-UHFFFAOYSA-N
MW190.14 g/mol
LogP1.26
Rot. Bonds2

About 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one

2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 125484593) has the molecular formula C8H8F2O3 and a molecular weight of 190.14 g/mol. Its IUPAC name is 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID125484593
Molecular FormulaC8H8F2O3
Molecular Weight190.14 g/mol
Exact Mass190.04
IUPAC Name2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OC)C=C(F)C(=O)C=C1F
InChIInChI=1S/C8H8F2O3/c1-12-8(13-2)4-5(9)6(11)3-7(8)10/h3-4H,1-2H3
InChIKeyXISWLHRELHDRFN-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.26
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'}

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Related Compounds

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
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-Iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 69174628
3-Iodo-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 50941185
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-Fluoro-4,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 125490329
(3E)-5,5,5-Trimethoxy-3-penten-2-one
CID 5372681
(Z)-5,5,5-Trimethoxy-3-penten-2-one
CID 21160583
4-Ethoxy-4-methoxycyclohexa-2,5-dien-1-one
CID 12935899
4-Methoxy-4-propoxycyclohexa-2,5-dien-1-one
CID 12935900

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 125484593) is 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one is COC1(OC)C=C(F)C(=O)C=C1F.
What is the InChIKey of 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is XISWLHRELHDRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O3/c1-12-8(13-2)4-5(9)6(11)3-7(8)10/h3-4H,1-2H3.
What are the key properties of 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one?
2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 190.14 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 125484593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).