1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane

C8Cl4F14O — CID 58623379

IUPAC1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(OC(F)(Cl)C(F)(F)Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C8Cl4F14O/c9-1(13,5(10,19)20)2(14,15)4(18,3(16,17)8(24,25)26)27-7(12,23)6(11,21)22
InChIKeyXBASNYMKNGQMDM-UHFFFAOYSA-N
MW519.87 g/mol
LogP6.93
Rot. Bonds7

About 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane

1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane (PubChem CID 58623379) has the molecular formula C8Cl4F14O and a molecular weight of 519.87 g/mol. Its IUPAC name is 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane.

Molecular Properties

Compound Name1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane
PubChem CID58623379
Molecular FormulaC8Cl4F14O
Molecular Weight519.87 g/mol
Exact Mass517.85
IUPAC Name1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane
SMILESFC(F)(F)C(F)(F)C(F)(OC(F)(Cl)C(F)(F)Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C8Cl4F14O/c9-1(13,5(10,19)20)2(14,15)4(18,3(16,17)8(24,25)26)27-7(12,23)6(11,21)22
InChIKeyXBASNYMKNGQMDM-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane?
The IUPAC name of 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane (CID 58623379) is 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane.
What is the SMILES notation for 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane?
The canonical SMILES for 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane is FC(F)(F)C(F)(F)C(F)(OC(F)(Cl)C(F)(F)Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane?
The InChIKey is XBASNYMKNGQMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl4F14O/c9-1(13,5(10,19)20)2(14,15)4(18,3(16,17)8(24,25)26)27-7(12,23)6(11,21)22.
What are the key properties of 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane?
1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane has a molecular weight of 519.87 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,5,5,6,6,6-undecafluorohexane is sourced from PubChem (CID 58623379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).