3-fluoro-1,3-dimethoxycyclohexa-1,4-diene

C8H11FO2 — CID 22350998

IUPAC3-fluoro-1,3-dimethoxycyclohexa-1,4-diene
SMILESCOC1=CC(F)(OC)C=CC1
InChIInChI=1S/C8H11FO2/c1-10-7-4-3-5-8(9,6-7)11-2/h3,5-6H,4H2,1-2H3
InChIKeySTSMOHVJFXBQLP-UHFFFAOYSA-N
MW158.17 g/mol
LogP1.79
Rot. Bonds2

About 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene

3-fluoro-1,3-dimethoxycyclohexa-1,4-diene (PubChem CID 22350998) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3-fluoro-1,3-dimethoxycyclohexa-1,4-diene
PubChem CID22350998
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name3-fluoro-1,3-dimethoxycyclohexa-1,4-diene
SMILESCOC1=CC(F)(OC)C=CC1
InChIInChI=1S/C8H11FO2/c1-10-7-4-3-5-8(9,6-7)11-2/h3,5-6H,4H2,1-2H3
InChIKeySTSMOHVJFXBQLP-UHFFFAOYSA-N
XLogP1.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Trimethoxycyclohexa-1,4-diene
CID 91534566
1-Fluoro-6,6-dimethoxycyclohexa-1,4-diene
CID 18324285
3-Fluoro-3-methoxycyclohexa-1,4-diene
CID 21305421
6-Fluoro-1,5,6-trimethoxycyclohexa-1,4-diene
CID 22351045
1-Fluoro-2-methoxycyclohexa-1,3-diene
CID 22754812
5-Fluoro-2-methoxycyclohexa-1,3-diene
CID 89099261
7-Fluoro-2-methoxycyclohepta-1,3,5-triene
CID 89116901
5-Fluoro-1,5-dimethoxycyclohexa-1,3-diene
CID 90388477
6-Fluoro-2-methoxycyclohexa-1,3-diene
CID 123802345
(3E,5E)-3-fluoro-5-methoxyocta-3,5-diene
CID 134593696
(3Z,5Z)-3-fluoro-4-methoxyocta-3,5-diene
CID 138465038
2-Fluoro-3-methoxycyclohepta-1,3,5-triene
CID 142894363

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene?
The IUPAC name of 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene (CID 22350998) is 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene.
What is the SMILES notation for 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene?
The canonical SMILES for 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene is COC1=CC(F)(OC)C=CC1.
What is the InChIKey of 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene?
The InChIKey is STSMOHVJFXBQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-10-7-4-3-5-8(9,6-7)11-2/h3,5-6H,4H2,1-2H3.
What are the key properties of 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene?
3-fluoro-1,3-dimethoxycyclohexa-1,4-diene has a molecular weight of 158.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,3-dimethoxycyclohexa-1,4-diene is sourced from PubChem (CID 22350998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).