2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane

C11H8F16O3 — CID 23529538

IUPAC2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane
SMILESCC(F)C(F)(F)OC(F)(F)C(F)(C(OCOC(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F16O3/c1-3(12)9(21,22)30-11(26,27)6(14,10(23,24)25)4(7(15,16)17)28-2-29-5(13)8(18,19)20/h3-5H,2H2,1H3
InChIKeyYJPDGHUZGFREML-UHFFFAOYSA-N
MW492.15 g/mol
LogP5.60
Rot. Bonds9

About 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane

2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane (PubChem CID 23529538) has the molecular formula C11H8F16O3 and a molecular weight of 492.15 g/mol. Its IUPAC name is 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane.

Molecular Properties

Compound Name2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane
PubChem CID23529538
Molecular FormulaC11H8F16O3
Molecular Weight492.15 g/mol
Exact Mass492.02
IUPAC Name2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane
SMILESCC(F)C(F)(F)OC(F)(F)C(F)(C(OCOC(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F16O3/c1-3(12)9(21,22)30-11(26,27)6(14,10(23,24)25)4(7(15,16)17)28-2-29-5(13)8(18,19)20/h3-5H,2H2,1H3
InChIKeyYJPDGHUZGFREML-UHFFFAOYSA-N
XLogP5.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.15
LogP ≤ 55.60
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 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
The IUPAC name of 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane (CID 23529538) is 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane.
What is the SMILES notation for 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
The canonical SMILES for 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane is CC(F)C(F)(F)OC(F)(F)C(F)(C(OCOC(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
The InChIKey is YJPDGHUZGFREML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F16O3/c1-3(12)9(21,22)30-11(26,27)6(14,10(23,24)25)4(7(15,16)17)28-2-29-5(13)8(18,19)20/h3-5H,2H2,1H3.
What are the key properties of 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane?
2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane has a molecular weight of 492.15 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(1,1,2-trifluoropropoxy)methyl]-1,1,1,2,4,4,4-heptafluoro-3-(1,2,2,2-tetrafluoroethoxymethoxy)butane is sourced from PubChem (CID 23529538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).