3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene

C8H9F3O2 — CID 123200906

IUPAC3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCOC1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C8H9F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h3,5H,2,4H2,1H3
InChIKeyNARMSSYVTKRIBV-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.73
Rot. Bonds2

About 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene

3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123200906) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123200906
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCOC1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C8H9F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h3,5H,2,4H2,1H3
InChIKeyNARMSSYVTKRIBV-UHFFFAOYSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dimethoxycyclohexadiene
CID 14358150
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-(1,2,2-Trifluoroethenoxy)cyclohexa-1,3-diene
CID 18990478
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
1-Fluoro-2-methoxycyclohexa-1,3-diene
CID 22754812
3,5-Difluoro-2-methoxycyclohexa-1,3-diene
CID 68217336
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
1,4,5,6-Tetrafluoro-2,5-dimethoxycyclohexa-1,3-diene
CID 88355425
5-Fluoro-2-methoxycyclohexa-1,3-diene
CID 89099261
(5E)-5-[(Z)-1-methoxybut-2-enylidene]-6-methylidene-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89785782

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123200906) is 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene is COC1=CCCC(OC(F)(F)F)=C1.
What is the InChIKey of 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is NARMSSYVTKRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h3,5H,2,4H2,1H3.
What are the key properties of 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene?
3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 194.15 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123200906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).