1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene

C7H3ClF6 — CID 23264381

IUPAC1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene
SMILESCC1=C(F)C(F)(F)C(Cl)=C(F)C1(F)F
InChIInChI=1S/C7H3ClF6/c1-2-4(9)7(13,14)3(8)5(10)6(2,11)12/h1H3
InChIKeyBHGKOJWBXULDFG-UHFFFAOYSA-N
MW236.54 g/mol
LogP3.93
Rot. Bonds

About 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene

1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene (PubChem CID 23264381) has the molecular formula C7H3ClF6 and a molecular weight of 236.54 g/mol. Its IUPAC name is 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene
PubChem CID23264381
Molecular FormulaC7H3ClF6
Molecular Weight236.54 g/mol
Exact Mass235.98
IUPAC Name1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene
SMILESCC1=C(F)C(F)(F)C(Cl)=C(F)C1(F)F
InChIInChI=1S/C7H3ClF6/c1-2-4(9)7(13,14)3(8)5(10)6(2,11)12/h1H3
InChIKeyBHGKOJWBXULDFG-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-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-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene?
The IUPAC name of 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene (CID 23264381) is 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene is CC1=C(F)C(F)(F)C(Cl)=C(F)C1(F)F.
What is the InChIKey of 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene?
The InChIKey is BHGKOJWBXULDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF6/c1-2-4(9)7(13,14)3(8)5(10)6(2,11)12/h1H3.
What are the key properties of 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene?
1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene has a molecular weight of 236.54 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,3,5,6,6-hexafluoro-4-methylcyclohexa-1,4-diene is sourced from PubChem (CID 23264381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).