5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H5Cl2F3 — CID 20570461

IUPAC5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(Cl)C(Cl)C=C1
InChIInChI=1S/C7H5Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3,5-6H
InChIKeyBITRAYZNJXQUHC-UHFFFAOYSA-N
MW217.02 g/mol
LogP3.26
Rot. Bonds

About 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene

5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 20570461) has the molecular formula C7H5Cl2F3 and a molecular weight of 217.02 g/mol. Its IUPAC name is 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID20570461
Molecular FormulaC7H5Cl2F3
Molecular Weight217.02 g/mol
Exact Mass215.97
IUPAC Name5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(Cl)C(Cl)C=C1
InChIInChI=1S/C7H5Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3,5-6H
InChIKeyBITRAYZNJXQUHC-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-2-(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

Related Compounds

6-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
1,5-Dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21290733
1-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22041196
5-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22498002
1,2,5,6-Tetrachloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23303962
5,6-Dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 67727418
5,6-Dichloro-5,6-difluorocyclohexa-1,3-diene
CID 67764475
6-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 69024764
1,5,6-Trichloro-2,3,6-tris(fluoromethyl)cyclohexa-1,3-diene
CID 88693682
1,2,5,6-Tetrachloro-6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 88751368
(3E,5E)-5,7-dichloro-3-ethenyl-2-(trifluoromethyl)hepta-1,3,5-triene
CID 89596111
1,3-Dichloro-5-(trifluoromethyl)cyclohexa-1,4-diene
CID 90730664

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 20570461) is 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(Cl)C(Cl)C=C1.
What is the InChIKey of 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is BITRAYZNJXQUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3,5-6H.
What are the key properties of 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene?
5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 217.02 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 20570461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).