4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane

C8H4Cl2F12O — CID 57017093

IUPAC4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane
SMILESFC(Cl)C(F)(F)C(OC(C(F)(F)F)C(F)(F)C(F)Cl)C(F)(F)F
InChIInChI=1S/C8H4Cl2F12O/c9-3(11)5(13,14)1(7(17,18)19)23-2(8(20,21)22)6(15,16)4(10)12/h1-4H
InChIKeyQPWPXKHBFOIUJA-UHFFFAOYSA-N
MW415.00 g/mol
LogP5.20
Rot. Bonds6

About 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane

4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane (PubChem CID 57017093) has the molecular formula C8H4Cl2F12O and a molecular weight of 415.00 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane
PubChem CID57017093
Molecular FormulaC8H4Cl2F12O
Molecular Weight415.00 g/mol
Exact Mass413.94
IUPAC Name4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane
SMILESFC(Cl)C(F)(F)C(OC(C(F)(F)F)C(F)(F)C(F)Cl)C(F)(F)F
InChIInChI=1S/C8H4Cl2F12O/c9-3(11)5(13,14)1(7(17,18)19)23-2(8(20,21)22)6(15,16)4(10)12/h1-4H
InChIKeyQPWPXKHBFOIUJA-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 55.20
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 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane?
The IUPAC name of 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane (CID 57017093) is 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane.
What is the SMILES notation for 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane?
The canonical SMILES for 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane is FC(Cl)C(F)(F)C(OC(C(F)(F)F)C(F)(F)C(F)Cl)C(F)(F)F.
What is the InChIKey of 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane?
The InChIKey is QPWPXKHBFOIUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F12O/c9-3(11)5(13,14)1(7(17,18)19)23-2(8(20,21)22)6(15,16)4(10)12/h1-4H.
What are the key properties of 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane?
4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane has a molecular weight of 415.00 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-1,1,1,3,3,4-hexafluorobutan-2-yl)oxy-1,1,1,3,3,4-hexafluorobutane is sourced from PubChem (CID 57017093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).