1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane

C9H8F12O — CID 22088870

IUPAC1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane
SMILESCCOC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H8F12O/c1-3-22-9(20,21)7(15,16)5(12,8(17,18)19)6(13,14)4(2,10)11/h3H2,1-2H3
InChIKeyYOKYNMBPRBZRIX-UHFFFAOYSA-N
MW360.14 g/mol
LogP4.81
Rot. Bonds6

About 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane

1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane (PubChem CID 22088870) has the molecular formula C9H8F12O and a molecular weight of 360.14 g/mol. Its IUPAC name is 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane
PubChem CID22088870
Molecular FormulaC9H8F12O
Molecular Weight360.14 g/mol
Exact Mass360.04
IUPAC Name1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane
SMILESCCOC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H8F12O/c1-3-22-9(20,21)7(15,16)5(12,8(17,18)19)6(13,14)4(2,10)11/h3H2,1-2H3
InChIKeyYOKYNMBPRBZRIX-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 54.81
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-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane?
The IUPAC name of 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane (CID 22088870) is 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane.
What is the SMILES notation for 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane?
The canonical SMILES for 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane is CCOC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F.
What is the InChIKey of 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane?
The InChIKey is YOKYNMBPRBZRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12O/c1-3-22-9(20,21)7(15,16)5(12,8(17,18)19)6(13,14)4(2,10)11/h3H2,1-2H3.
What are the key properties of 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane?
1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane has a molecular weight of 360.14 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1,1,2,2,3,4,4,5,5-nonafluoro-3-(trifluoromethyl)hexane is sourced from PubChem (CID 22088870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).