2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane

C14H15F13O3 — CID 59559040

IUPAC2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane
SMILESC=C(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(COCC(C)CC)C(F)(F)F
InChIInChI=1S/C14H15F13O3/c1-4-7(2)5-28-6-9(16,12(20,21)22)29-14(26,27)11(19,13(23,24)25)30-10(17,18)8(3)15/h7H,3-6H2,1-2H3
InChIKeyXFZJTGBSCUHLNT-UHFFFAOYSA-N
MW478.25 g/mol
LogP6.21
Rot. Bonds11

About 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane

2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane (PubChem CID 59559040) has the molecular formula C14H15F13O3 and a molecular weight of 478.25 g/mol. Its IUPAC name is 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane.

Molecular Properties

Compound Name2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane
PubChem CID59559040
Molecular FormulaC14H15F13O3
Molecular Weight478.25 g/mol
Exact Mass478.08
IUPAC Name2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane
SMILESC=C(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(COCC(C)CC)C(F)(F)F
InChIInChI=1S/C14H15F13O3/c1-4-7(2)5-28-6-9(16,12(20,21)22)29-14(26,27)11(19,13(23,24)25)30-10(17,18)8(3)15/h7H,3-6H2,1-2H3
InChIKeyXFZJTGBSCUHLNT-UHFFFAOYSA-N
XLogP6.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.25
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane?
The IUPAC name of 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane (CID 59559040) is 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane.
What is the SMILES notation for 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane?
The canonical SMILES for 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane is C=C(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(COCC(C)CC)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane?
The InChIKey is XFZJTGBSCUHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F13O3/c1-4-7(2)5-28-6-9(16,12(20,21)22)29-14(26,27)11(19,13(23,24)25)30-10(17,18)8(3)15/h7H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane?
2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane has a molecular weight of 478.25 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propoxy]butane is sourced from PubChem (CID 59559040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).