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

C9H11F3 — CID 89192245

IUPAC1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC(C(F)(F)F)=CCC1C
InChIInChI=1S/C9H11F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyIJJHOMONBQBKKR-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.46
Rot. Bonds

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

1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89192245) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89192245
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC(C(F)(F)F)=CCC1C
InChIInChI=1S/C9H11F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyIJJHOMONBQBKKR-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,6-dimethyl-3-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 89192245) is 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CC(C(F)(F)F)=CCC1C.
What is the InChIKey of 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is IJJHOMONBQBKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89192245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).