1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane

C6Cl4F10O — CID 58623368

IUPAC1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane
SMILESFC(F)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C6Cl4F10O/c7-1(11,3(8,14)15)2(12,13)6(19,20)21-5(10,18)4(9,16)17
InChIKeyGXANEXSSWIBBFQ-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.66
Rot. Bonds6

About 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane

1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane (PubChem CID 58623368) has the molecular formula C6Cl4F10O and a molecular weight of 419.86 g/mol. Its IUPAC name is 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane.

Molecular Properties

Compound Name1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane
PubChem CID58623368
Molecular FormulaC6Cl4F10O
Molecular Weight419.86 g/mol
Exact Mass417.85
IUPAC Name1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane
SMILESFC(F)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C6Cl4F10O/c7-1(11,3(8,14)15)2(12,13)6(19,20)21-5(10,18)4(9,16)17
InChIKeyGXANEXSSWIBBFQ-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.66
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)-1,1,2,3,3,4,4-heptafluorobutane?
The IUPAC name of 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane (CID 58623368) is 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane.
What is the SMILES notation for 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane?
The canonical SMILES for 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane is FC(F)(Cl)C(F)(Cl)OC(F)(F)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)-1,1,2,3,3,4,4-heptafluorobutane?
The InChIKey is GXANEXSSWIBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl4F10O/c7-1(11,3(8,14)15)2(12,13)6(19,20)21-5(10,18)4(9,16)17.
What are the key properties of 1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane?
1,2-dichloro-4-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,4,4-heptafluorobutane has a molecular weight of 419.86 g/mol, XLogP of 5.66, 6 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)-1,1,2,3,3,4,4-heptafluorobutane is sourced from PubChem (CID 58623368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).