1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane

C9H8F12O3 — CID 23529536

IUPAC1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane
SMILESCC(F)(F)OC(F)(F)C(F)C(OCOC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F12O3/c1-6(12,13)24-9(20,21)3(10)4(7(14,15)16)22-2-23-5(11)8(17,18)19/h3-5H,2H2,1H3
InChIKeyNQFBKBLXHQPXEU-UHFFFAOYSA-N
MW392.14 g/mol
LogP4.33
Rot. Bonds8

About 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane

1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane (PubChem CID 23529536) has the molecular formula C9H8F12O3 and a molecular weight of 392.14 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane
PubChem CID23529536
Molecular FormulaC9H8F12O3
Molecular Weight392.14 g/mol
Exact Mass392.03
IUPAC Name1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane
SMILESCC(F)(F)OC(F)(F)C(F)C(OCOC(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F12O3/c1-6(12,13)24-9(20,21)3(10)4(7(14,15)16)22-2-23-5(11)8(17,18)19/h3-5H,2H2,1H3
InChIKeyNQFBKBLXHQPXEU-UHFFFAOYSA-N
XLogP4.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
The IUPAC name of 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane (CID 23529536) is 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
The canonical SMILES for 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane is CC(F)(F)OC(F)(F)C(F)C(OCOC(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
The InChIKey is NQFBKBLXHQPXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12O3/c1-6(12,13)24-9(20,21)3(10)4(7(14,15)16)22-2-23-5(11)8(17,18)19/h3-5H,2H2,1H3.
What are the key properties of 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane has a molecular weight of 392.14 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-1,1,2,4,4,4-hexafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane is sourced from PubChem (CID 23529536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).