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

C10H6F16O — CID 58114484

IUPAC1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane
SMILESCC(F)(F)C(F)(F)COC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F16O/c1-4(12,13)5(14,15)2-27-7(17,10(24,25)26)3(11)6(16,8(18,19)20)9(21,22)23/h3H,2H2,1H3
InChIKeyAQGKPVONWMTCFC-UHFFFAOYSA-N
MW446.13 g/mol
LogP5.69
Rot. Bonds6

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

1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane (PubChem CID 58114484) has the molecular formula C10H6F16O and a molecular weight of 446.13 g/mol. Its IUPAC name is 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane
PubChem CID58114484
Molecular FormulaC10H6F16O
Molecular Weight446.13 g/mol
Exact Mass446.02
IUPAC Name1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane
SMILESCC(F)(F)C(F)(F)COC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F16O/c1-4(12,13)5(14,15)2-27-7(17,10(24,25)26)3(11)6(16,8(18,19)20)9(21,22)23/h3H,2H2,1H3
InChIKeyAQGKPVONWMTCFC-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.13
LogP ≤ 55.69
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-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane (CID 58114484) is 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane is CC(F)(F)C(F)(F)COC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane?
The InChIKey is AQGKPVONWMTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F16O/c1-4(12,13)5(14,15)2-27-7(17,10(24,25)26)3(11)6(16,8(18,19)20)9(21,22)23/h3H,2H2,1H3.
What are the key properties of 1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane?
1,1,1,2,3,4,5,5,5-nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane has a molecular weight of 446.13 g/mol, XLogP of 5.69, 6 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-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane is sourced from PubChem (CID 58114484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).