4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane

C9H5F15O — CID 2782436

IUPAC4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane
SMILESCCOC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3
InChIKeyHHBBIOLEJRWIGU-UHFFFAOYSA-N
MW414.11 g/mol
LogP5.35
Rot. Bonds5

About 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane

4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane (PubChem CID 2782436) has the molecular formula C9H5F15O and a molecular weight of 414.11 g/mol. Its IUPAC name is 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane.

Molecular Properties

Compound Name4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane
PubChem CID2782436
Molecular FormulaC9H5F15O
Molecular Weight414.11 g/mol
Exact Mass414.01
IUPAC Name4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane
SMILESCCOC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3
InChIKeyHHBBIOLEJRWIGU-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.11
LogP ≤ 55.35
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 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane?
The IUPAC name of 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane (CID 2782436) is 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane.
What is the SMILES notation for 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane?
The canonical SMILES for 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane is CCOC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane?
The InChIKey is HHBBIOLEJRWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3.
What are the key properties of 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane?
4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane has a molecular weight of 414.11 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1,1,2,2,3,3,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane is sourced from PubChem (CID 2782436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).