1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane

C13H16F14O2 — CID 161020950

IUPAC1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane
SMILESCC(F)(CC(OCOC(CF)C(F)(F)F)C(F)(F)F)C(F)(F)F.CCC(F)(F)F
InChIInChI=1S/C10H11F11O2.C3H5F3/c1-7(12,10(19,20)21)2-5(8(13,14)15)22-4-23-6(3-11)9(16,17)18;1-2-3(4,5)6/h5-6H,2-4H2,1H3;2H2,1H3
InChIKeyTYJAOYAIDLVNJD-UHFFFAOYSA-N
MW470.24 g/mol
LogP6.45
Rot. Bonds7

About 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane

1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane (PubChem CID 161020950) has the molecular formula C13H16F14O2 and a molecular weight of 470.24 g/mol. Its IUPAC name is 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane.

Molecular Properties

Compound Name1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane
PubChem CID161020950
Molecular FormulaC13H16F14O2
Molecular Weight470.24 g/mol
Exact Mass470.09
IUPAC Name1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane
SMILESCC(F)(CC(OCOC(CF)C(F)(F)F)C(F)(F)F)C(F)(F)F.CCC(F)(F)F
InChIInChI=1S/C10H11F11O2.C3H5F3/c1-7(12,10(19,20)21)2-5(8(13,14)15)22-4-23-6(3-11)9(16,17)18;1-2-3(4,5)6/h5-6H,2-4H2,1H3;2H2,1H3
InChIKeyTYJAOYAIDLVNJD-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.24
LogP ≤ 56.45
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 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane?
The IUPAC name of 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane (CID 161020950) is 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane.
What is the SMILES notation for 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane?
The canonical SMILES for 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane is CC(F)(CC(OCOC(CF)C(F)(F)F)C(F)(F)F)C(F)(F)F.CCC(F)(F)F.
What is the InChIKey of 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane?
The InChIKey is TYJAOYAIDLVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F11O2.C3H5F3/c1-7(12,10(19,20)21)2-5(8(13,14)15)22-4-23-6(3-11)9(16,17)18;1-2-3(4,5)6/h5-6H,2-4H2,1H3;2H2,1H3.
What are the key properties of 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane?
1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane has a molecular weight of 470.24 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,5,5,5-heptafluoro-2-methyl-4-(1,1,1,3-tetrafluoropropan-2-yloxymethoxy)pentane;1,1,1-trifluoropropane is sourced from PubChem (CID 161020950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).