3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane

C25H46F6O2 — CID 89099653

IUPAC3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane
SMILESCCC(C)(CC)OC(F)(F)C(F)(F)C(CC)(CC)C(CC)(CC)OC(F)(F)C(C)(CC)CC
InChIInChI=1S/C25H46F6O2/c1-11-19(9,12-2)24(28,29)33-22(17-7,18-8)21(15-5,16-6)23(26,27)25(30,31)32-20(10,13-3)14-4/h11-18H2,1-10H3
InChIKeyPUSDRIIDGJQZDT-UHFFFAOYSA-N
MW492.63 g/mol
LogP9.61
Rot. Bonds16

About 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane

3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane (PubChem CID 89099653) has the molecular formula C25H46F6O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane.

Molecular Properties

Compound Name3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane
PubChem CID89099653
Molecular FormulaC25H46F6O2
Molecular Weight492.63 g/mol
Exact Mass492.34
IUPAC Name3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane
SMILESCCC(C)(CC)OC(F)(F)C(F)(F)C(CC)(CC)C(CC)(CC)OC(F)(F)C(C)(CC)CC
InChIInChI=1S/C25H46F6O2/c1-11-19(9,12-2)24(28,29)33-22(17-7,18-8)21(15-5,16-6)23(26,27)25(30,31)32-20(10,13-3)14-4/h11-18H2,1-10H3
InChIKeyPUSDRIIDGJQZDT-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane?
The IUPAC name of 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane (CID 89099653) is 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane.
What is the SMILES notation for 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane?
The canonical SMILES for 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane is CCC(C)(CC)OC(F)(F)C(F)(F)C(CC)(CC)C(CC)(CC)OC(F)(F)C(C)(CC)CC.
What is the InChIKey of 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane?
The InChIKey is PUSDRIIDGJQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F6O2/c1-11-19(9,12-2)24(28,29)33-22(17-7,18-8)21(15-5,16-6)23(26,27)25(30,31)32-20(10,13-3)14-4/h11-18H2,1-10H3.
What are the key properties of 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane?
3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane has a molecular weight of 492.63 g/mol, XLogP of 9.61, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-triethyl-4-(2-ethyl-1,1-difluoro-2-methylbutoxy)-1,1,2,2-tetrafluoro-1-(3-methylpentan-3-yloxy)hexane is sourced from PubChem (CID 89099653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).