1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene

C8HCl9F6 — CID 160700827

IUPAC1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene
SMILESFC(F)(C=C(Cl)Cl)C(Cl)(Cl)C(F)(F)C(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8HCl9F6/c9-2(10)1-3(18,19)4(11,12)6(20,21)7(22,23)5(13,14)8(15,16)17/h1H
InChIKeyRQOZIDORIOTSSJ-UHFFFAOYSA-N
MW530.16 g/mol
LogP7.93
Rot. Bonds5

About 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene

1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene (PubChem CID 160700827) has the molecular formula C8HCl9F6 and a molecular weight of 530.16 g/mol. Its IUPAC name is 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene.

Molecular Properties

Compound Name1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene
PubChem CID160700827
Molecular FormulaC8HCl9F6
Molecular Weight530.16 g/mol
Exact Mass525.72
IUPAC Name1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene
SMILESFC(F)(C=C(Cl)Cl)C(Cl)(Cl)C(F)(F)C(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8HCl9F6/c9-2(10)1-3(18,19)4(11,12)6(20,21)7(22,23)5(13,14)8(15,16)17/h1H
InChIKeyRQOZIDORIOTSSJ-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.16
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene?
The IUPAC name of 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene (CID 160700827) is 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene.
What is the SMILES notation for 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene?
The canonical SMILES for 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene is FC(F)(C=C(Cl)Cl)C(Cl)(Cl)C(F)(F)C(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene?
The InChIKey is RQOZIDORIOTSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl9F6/c9-2(10)1-3(18,19)4(11,12)6(20,21)7(22,23)5(13,14)8(15,16)17/h1H.
What are the key properties of 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene?
1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene has a molecular weight of 530.16 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,7,7,8,8,8-nonachloro-3,3,5,5,6,6-hexafluorooct-1-ene is sourced from PubChem (CID 160700827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).