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

C7H7F3 — CID 56608609

IUPAC3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1C=CCC=C1
InChIInChI=1S/C7H7F3/c8-7(9,10)6-4-2-1-3-5-6/h2-6H,1H2
InChIKeyZYKDGWKEIUFNPE-UHFFFAOYSA-N
MW148.13 g/mol
LogP2.68
Rot. Bonds

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

3-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 56608609) has the molecular formula C7H7F3 and a molecular weight of 148.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID56608609
Molecular FormulaC7H7F3
Molecular Weight148.13 g/mol
Exact Mass148.05
IUPAC Name3-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1C=CCC=C1
InChIInChI=1S/C7H7F3/c8-7(9,10)6-4-2-1-3-5-6/h2-6H,1H2
InChIKeyZYKDGWKEIUFNPE-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(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 3-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 3-(trifluoromethyl)cyclohexa-1,4-diene (CID 56608609) is 3-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-(trifluoromethyl)cyclohexa-1,4-diene is FC(F)(F)C1C=CCC=C1.
What is the InChIKey of 3-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is ZYKDGWKEIUFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3/c8-7(9,10)6-4-2-1-3-5-6/h2-6H,1H2.
What are the key properties of 3-(trifluoromethyl)cyclohexa-1,4-diene?
3-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 148.13 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 56608609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).