1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane

C6Cl5F9 — CID 520490

IUPAC1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
SMILESFC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl
InChIInChI=1S/C6Cl5F9/c7-1(12,4(16,17)5(9,10)18)3(14,15)2(8,13)6(11,19)20
InChIKeyDVAVTWDOWVBESE-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.00
Rot. Bonds5

About 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane

1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane (PubChem CID 520490) has the molecular formula C6Cl5F9 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane.

Molecular Properties

Compound Name1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
PubChem CID520490
Molecular FormulaC6Cl5F9
Molecular Weight420.31 g/mol
Exact Mass417.83
IUPAC Name1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
SMILESFC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl
InChIInChI=1S/C6Cl5F9/c7-1(12,4(16,17)5(9,10)18)3(14,15)2(8,13)6(11,19)20
InChIKeyDVAVTWDOWVBESE-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane 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 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane?
The IUPAC name of 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane (CID 520490) is 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane.
What is the SMILES notation for 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane?
The canonical SMILES for 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane is FC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl.
What is the InChIKey of 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane?
The InChIKey is DVAVTWDOWVBESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl5F9/c7-1(12,4(16,17)5(9,10)18)3(14,15)2(8,13)6(11,19)20.
What are the key properties of 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane?
1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane has a molecular weight of 420.31 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5,6-pentachloro-1,2,2,3,4,4,5,6,6-nonafluorohexane is sourced from PubChem (CID 520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).