3-chloro-1,3,6-trifluorocyclohexa-1,4-diene

C6H4ClF3 — CID 18984030

IUPAC3-chloro-1,3,6-trifluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(Cl)C=CC1F
InChIInChI=1S/C6H4ClF3/c7-6(10)2-1-4(8)5(9)3-6/h1-4H
InChIKeyGQHRVXWTFIETIL-UHFFFAOYSA-N
MW168.55 g/mol
LogP2.65
Rot. Bonds

About 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene

3-chloro-1,3,6-trifluorocyclohexa-1,4-diene (PubChem CID 18984030) has the molecular formula C6H4ClF3 and a molecular weight of 168.55 g/mol. Its IUPAC name is 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-chloro-1,3,6-trifluorocyclohexa-1,4-diene
PubChem CID18984030
Molecular FormulaC6H4ClF3
Molecular Weight168.55 g/mol
Exact Mass168.00
IUPAC Name3-chloro-1,3,6-trifluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(Cl)C=CC1F
InChIInChI=1S/C6H4ClF3/c7-6(10)2-1-4(8)5(9)3-6/h1-4H
InChIKeyGQHRVXWTFIETIL-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-chloro-1,3,6-trifluorocyclohexa-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-chloro-1,3,6-trifluorocyclohexa-1,4-diene?
The IUPAC name of 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene (CID 18984030) is 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene?
The canonical SMILES for 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene is FC1=CC(F)(Cl)C=CC1F.
What is the InChIKey of 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene?
The InChIKey is GQHRVXWTFIETIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3/c7-6(10)2-1-4(8)5(9)3-6/h1-4H.
What are the key properties of 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene?
3-chloro-1,3,6-trifluorocyclohexa-1,4-diene has a molecular weight of 168.55 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,3,6-trifluorocyclohexa-1,4-diene is sourced from PubChem (CID 18984030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).