2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene

C8H9F3O — CID 123582717

IUPAC2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CCCC=C1OC(F)(F)F
InChIInChI=1S/C8H9F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyXXLGVOAMVDKZFL-UHFFFAOYSA-N
MW178.15 g/mol
LogP3.15
Rot. Bonds1

About 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene

2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123582717) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123582717
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CCCC=C1OC(F)(F)F
InChIInChI=1S/C8H9F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyXXLGVOAMVDKZFL-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2,4,6-tris(trifluoromethyl)-2H-pyran
CID 3013867
Lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide
CID 135082765
2,4-Dimethyl-6-methylidenepyran
CID 20660053
3-Methoxy-1-methyl-1,3-cyclohexadiene
CID 145334
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,3-diene
CID 18427019
2-(Trifluoromethoxy)cyclohexa-1,3-diene
CID 18614397
1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
2-(1,2,2-Trifluoroethenoxy)cyclohexa-1,3-diene
CID 18990478
1-Propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 19028649
1-Methyl-4-(trifluoromethoxy)benzene-3,5-diide;undecakis(yttrium)
CID 20579981

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123582717) is 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=CCCC=C1OC(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is XXLGVOAMVDKZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-6-4-2-3-5-7(6)12-8(9,10)11/h4-5H,2-3H2,1H3.
What are the key properties of 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene?
2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 178.15 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123582717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).