1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane

C6Cl6F8O — CID 12010405

IUPAC1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane
SMILESFC(F)(Cl)C(F)(Cl)OC(Cl)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C6Cl6F8O/c7-1(13,4(10,16)17)2(14,15)3(8,9)21-6(12,20)5(11,18)19
InChIKeyCGGAKISMIREZHK-UHFFFAOYSA-N
MW452.77 g/mol
LogP6.20
Rot. Bonds6

About 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane

1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane (PubChem CID 12010405) has the molecular formula C6Cl6F8O and a molecular weight of 452.77 g/mol. Its IUPAC name is 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane.

Molecular Properties

Compound Name1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane
PubChem CID12010405
Molecular FormulaC6Cl6F8O
Molecular Weight452.77 g/mol
Exact Mass449.80
IUPAC Name1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane
SMILESFC(F)(Cl)C(F)(Cl)OC(Cl)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C6Cl6F8O/c7-1(13,4(10,16)17)2(14,15)3(8,9)21-6(12,20)5(11,18)19
InChIKeyCGGAKISMIREZHK-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane?
The IUPAC name of 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane (CID 12010405) is 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane.
What is the SMILES notation for 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane?
The canonical SMILES for 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane is FC(F)(Cl)C(F)(Cl)OC(Cl)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane?
The InChIKey is CGGAKISMIREZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl6F8O/c7-1(13,4(10,16)17)2(14,15)3(8,9)21-6(12,20)5(11,18)19.
What are the key properties of 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane?
1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane has a molecular weight of 452.77 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4-tetrachloro-1-(1,2-dichloro-1,2,2-trifluoroethoxy)-2,2,3,4,4-pentafluorobutane is sourced from PubChem (CID 12010405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).