1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane

C10H13F9O2 — CID 129141694

IUPAC1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane
SMILESCCC(OCOC(CC(F)(F)CF)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F9O2/c1-2-6(9(14,15)16)20-5-21-7(10(17,18)19)3-8(12,13)4-11/h6-7H,2-5H2,1H3
InChIKeyQVWROIOKPXXXPA-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.24
Rot. Bonds8

About 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane

1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane (PubChem CID 129141694) has the molecular formula C10H13F9O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane.

Molecular Properties

Compound Name1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane
PubChem CID129141694
Molecular FormulaC10H13F9O2
Molecular Weight336.19 g/mol
Exact Mass336.08
IUPAC Name1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane
SMILESCCC(OCOC(CC(F)(F)CF)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F9O2/c1-2-6(9(14,15)16)20-5-21-7(10(17,18)19)3-8(12,13)4-11/h6-7H,2-5H2,1H3
InChIKeyQVWROIOKPXXXPA-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane?
The IUPAC name of 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane (CID 129141694) is 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane.
What is the SMILES notation for 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane?
The canonical SMILES for 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane is CCC(OCOC(CC(F)(F)CF)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane?
The InChIKey is QVWROIOKPXXXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O2/c1-2-6(9(14,15)16)20-5-21-7(10(17,18)19)3-8(12,13)4-11/h6-7H,2-5H2,1H3.
What are the key properties of 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane?
1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane has a molecular weight of 336.19 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5-hexafluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)pentane is sourced from PubChem (CID 129141694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).