1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene

C9H11F3 — CID 12717786

IUPAC1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=C(C)CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H11F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h4H,3,5H2,1-2H3
InChIKeyVDCNQBYNQBIXEA-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.61
Rot. Bonds

About 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene

1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 12717786) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID12717786
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=C(C)CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H11F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h4H,3,5H2,1-2H3
InChIKeyVDCNQBYNQBIXEA-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene (CID 12717786) is 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene is CC1=C(C)CC(C(F)(F)F)=CC1.
What is the InChIKey of 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is VDCNQBYNQBIXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h4H,3,5H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene?
1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 176.18 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 12717786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).