1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane

C13H19F9O4 — CID 126609136

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane
SMILESCCCOC(COCCOC)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F9O4/c1-3-4-25-9(7-24-6-5-23-2)8-26-10(11(14,15)16,12(17,18)19)13(20,21)22/h9H,3-8H2,1-2H3
InChIKeyQNKHMTXDYUNTNE-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.89
Rot. Bonds11

About 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane

1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane (PubChem CID 126609136) has the molecular formula C13H19F9O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane
PubChem CID126609136
Molecular FormulaC13H19F9O4
Molecular Weight410.27 g/mol
Exact Mass410.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane
SMILESCCCOC(COCCOC)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F9O4/c1-3-4-25-9(7-24-6-5-23-2)8-26-10(11(14,15)16,12(17,18)19)13(20,21)22/h9H,3-8H2,1-2H3
InChIKeyQNKHMTXDYUNTNE-UHFFFAOYSA-N
XLogP3.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane (CID 126609136) is 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane is CCCOC(COCCOC)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane?
The InChIKey is QNKHMTXDYUNTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9O4/c1-3-4-25-9(7-24-6-5-23-2)8-26-10(11(14,15)16,12(17,18)19)13(20,21)22/h9H,3-8H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane?
1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane has a molecular weight of 410.27 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(2-methoxyethoxy)-2-propoxypropoxy]-2-(trifluoromethyl)propane is sourced from PubChem (CID 126609136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).