1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane

C6Cl6F8O — CID 16655136

IUPAC1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane
SMILESFC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(F)OC(F)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6Cl6F8O/c7-1(13,4(11,16)17)2(14,15)6(19,20)21-5(12,18)3(8,9)10
InChIKeyQSPUKLYXYHASNN-UHFFFAOYSA-N
MW452.77 g/mol
LogP6.20
Rot. Bonds5

About 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane

1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane (PubChem CID 16655136) has the molecular formula C6Cl6F8O and a molecular weight of 452.77 g/mol. Its IUPAC name is 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane.

Molecular Properties

Compound Name1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane
PubChem CID16655136
Molecular FormulaC6Cl6F8O
Molecular Weight452.77 g/mol
Exact Mass449.80
IUPAC Name1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane
SMILESFC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(F)OC(F)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6Cl6F8O/c7-1(13,4(11,16)17)2(14,15)6(19,20)21-5(12,18)3(8,9)10
InChIKeyQSPUKLYXYHASNN-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane?
The IUPAC name of 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane (CID 16655136) is 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane.
What is the SMILES notation for 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane?
The canonical SMILES for 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane is FC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(F)OC(F)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane?
The InChIKey is QSPUKLYXYHASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl6F8O/c7-1(13,4(11,16)17)2(14,15)6(19,20)21-5(12,18)3(8,9)10.
What are the key properties of 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane?
1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane has a molecular weight of 452.77 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1,1,2,3,3,4,4-heptafluoro-4-(1,2,2,2-tetrachloro-1-fluoroethoxy)butane is sourced from PubChem (CID 16655136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).