1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene

C9H11F3O — CID 135269211

IUPAC1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC(OC(F)(F)F)=CCC1C
InChIInChI=1S/C9H11F3O/c1-6-3-4-8(5-7(6)2)13-9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyMVFYFQLADODIFZ-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.39
Rot. Bonds1

About 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene

1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 135269211) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID135269211
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CC(OC(F)(F)F)=CCC1C
InChIInChI=1S/C9H11F3O/c1-6-3-4-8(5-7(6)2)13-9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyMVFYFQLADODIFZ-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methoxy-1,5-dimethyl-1,3-cyclohexadiene
CID 145335
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2-fluoro-1,5-dimethyl-3-(trifluoromethoxy)benzene-4-ide;tungsten(2+)
CID 59592243
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335
Carbanide;1-fluoro-3,5-dimethyl-2-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592343
1-Fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 67557004
1-Fluoro-2-methoxy-6-methylcyclohexa-1,3-diene
CID 67557170
1-Fluoro-3-methoxy-5-methylcyclohexa-1,3-diene
CID 67557926
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene (CID 135269211) is 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=CC(OC(F)(F)F)=CCC1C.
What is the InChIKey of 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is MVFYFQLADODIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-6-3-4-8(5-7(6)2)13-9(10,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 192.18 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 135269211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).