1,3-bis(trifluoromethyl)cyclohexa-1,4-diene

C8H6F6 — CID 57208563

IUPAC1,3-bis(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)C=CC1
InChIInChI=1S/C8H6F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-2,4-5H,3H2
InChIKeyGJNPURHLOFGXEI-UHFFFAOYSA-N
MW216.12 g/mol
LogP3.61
Rot. Bonds

About 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene

1,3-bis(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 57208563) has the molecular formula C8H6F6 and a molecular weight of 216.12 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID57208563
Molecular FormulaC8H6F6
Molecular Weight216.12 g/mol
Exact Mass216.04
IUPAC Name1,3-bis(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)C=CC1
InChIInChI=1S/C8H6F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-2,4-5H,3H2
InChIKeyGJNPURHLOFGXEI-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(trifluoromethyl)cyclohexa-1,4-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 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene (CID 57208563) is 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene is FC(F)(F)C1=CC(C(F)(F)F)C=CC1.
What is the InChIKey of 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is GJNPURHLOFGXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-2,4-5H,3H2.
What are the key properties of 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene?
1,3-bis(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 216.12 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 1,3-bis(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 57208563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).