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

C7H6ClF3 — CID 56991470

IUPAC1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1=CCC(Cl)=CC1
InChIInChI=1S/C7H6ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1,4H,2-3H2
InChIKeyWBZDOPLPGRZRCG-UHFFFAOYSA-N
MW182.57 g/mol
LogP3.39
Rot. Bonds

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

1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 56991470) has the molecular formula C7H6ClF3 and a molecular weight of 182.57 g/mol. Its IUPAC name is 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID56991470
Molecular FormulaC7H6ClF3
Molecular Weight182.57 g/mol
Exact Mass182.01
IUPAC Name1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene
SMILESFC(F)(F)C1=CCC(Cl)=CC1
InChIInChI=1S/C7H6ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1,4H,2-3H2
InChIKeyWBZDOPLPGRZRCG-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(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-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene (CID 56991470) is 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene is FC(F)(F)C1=CCC(Cl)=CC1.
What is the InChIKey of 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is WBZDOPLPGRZRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1,4H,2-3H2.
What are the key properties of 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene?
1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 182.57 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 56991470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).