3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene

C6H3ClF6 — CID 123536226

IUPAC3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene
SMILESFC(F)(F)C=CC(Cl)=CC(F)(F)F
InChIInChI=1S/C6H3ClF6/c7-4(3-6(11,12)13)1-2-5(8,9)10/h1-3H
InChIKeyGDBBUBCGNNSRPY-UHFFFAOYSA-N
MW224.53 g/mol
LogP3.79
Rot. Bonds1

About 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene

3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene (PubChem CID 123536226) has the molecular formula C6H3ClF6 and a molecular weight of 224.53 g/mol. Its IUPAC name is 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene.

Molecular Properties

Compound Name3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene
PubChem CID123536226
Molecular FormulaC6H3ClF6
Molecular Weight224.53 g/mol
Exact Mass223.98
IUPAC Name3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene
SMILESFC(F)(F)C=CC(Cl)=CC(F)(F)F
InChIInChI=1S/C6H3ClF6/c7-4(3-6(11,12)13)1-2-5(8,9)10/h1-3H
InChIKeyGDBBUBCGNNSRPY-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene?
The IUPAC name of 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene (CID 123536226) is 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene.
What is the SMILES notation for 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene?
The canonical SMILES for 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene is FC(F)(F)C=CC(Cl)=CC(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene?
The InChIKey is GDBBUBCGNNSRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF6/c7-4(3-6(11,12)13)1-2-5(8,9)10/h1-3H.
What are the key properties of 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene?
3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene has a molecular weight of 224.53 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene is sourced from PubChem (CID 123536226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).