1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane

C11H4F20O — CID 58537746

IUPAC1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H4F20O/c12-2(7(20,21)22)6(19,8(23,10(26,27)28)11(29,30)31)32-1-4(15,16)9(24,25)5(17,18)3(13)14/h2-3H,1H2
InChIKeyCVJTWKNMGXTLSU-UHFFFAOYSA-N
MW532.11 g/mol
LogP6.57
Rot. Bonds8

About 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane

1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane (PubChem CID 58537746) has the molecular formula C11H4F20O and a molecular weight of 532.11 g/mol. Its IUPAC name is 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane
PubChem CID58537746
Molecular FormulaC11H4F20O
Molecular Weight532.11 g/mol
Exact Mass531.99
IUPAC Name1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H4F20O/c12-2(7(20,21)22)6(19,8(23,10(26,27)28)11(29,30)31)32-1-4(15,16)9(24,25)5(17,18)3(13)14/h2-3H,1H2
InChIKeyCVJTWKNMGXTLSU-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.11
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane (CID 58537746) is 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane is FC(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane?
The InChIKey is CVJTWKNMGXTLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F20O/c12-2(7(20,21)22)6(19,8(23,10(26,27)28)11(29,30)31)32-1-4(15,16)9(24,25)5(17,18)3(13)14/h2-3H,1H2.
What are the key properties of 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane?
1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane has a molecular weight of 532.11 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pentane is sourced from PubChem (CID 58537746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).