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

C9H3F17O — CID 88878002

IUPAC1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane
SMILESFC(C(F)(F)F)C(F)(OCC(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3F17O/c10-2(5(14,15)16)4(13,27-1-3(11,12)7(18,19)20)6(17,8(21,22)23)9(24,25)26/h2H,1H2
InChIKeyIAGZDAGSXLKBDU-UHFFFAOYSA-N
MW450.09 g/mol
LogP5.60
Rot. Bonds5

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

1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane (PubChem CID 88878002) has the molecular formula C9H3F17O and a molecular weight of 450.09 g/mol. Its IUPAC name is 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane
PubChem CID88878002
Molecular FormulaC9H3F17O
Molecular Weight450.09 g/mol
Exact Mass449.99
IUPAC Name1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane
SMILESFC(C(F)(F)F)C(F)(OCC(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H3F17O/c10-2(5(14,15)16)4(13,27-1-3(11,12)7(18,19)20)6(17,8(21,22)23)9(24,25)26/h2H,1H2
InChIKeyIAGZDAGSXLKBDU-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.09
LogP ≤ 55.60
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-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane (CID 88878002) is 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane is FC(C(F)(F)F)C(F)(OCC(F)(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-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane?
The InChIKey is IAGZDAGSXLKBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F17O/c10-2(5(14,15)16)4(13,27-1-3(11,12)7(18,19)20)6(17,8(21,22)23)9(24,25)26/h2H,1H2.
What are the key properties of 1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane?
1,1,1,2,3,4,5,5,5-nonafluoro-3-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane has a molecular weight of 450.09 g/mol, XLogP of 5.60, 5 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-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pentane is sourced from PubChem (CID 88878002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).