3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one

C12H21F3O2 — CID 116709826

IUPAC3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one
SMILESCCOC(C(=O)CCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H21F3O2/c1-5-17-10(11(2,3)4)9(16)7-6-8-12(13,14)15/h10H,5-8H2,1-4H3
InChIKeyJERPLLUYUZQLSN-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.74
Rot. Bonds6

About 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one

3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one (PubChem CID 116709826) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one.

Molecular Properties

Compound Name3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one
PubChem CID116709826
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one
SMILESCCOC(C(=O)CCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H21F3O2/c1-5-17-10(11(2,3)4)9(16)7-6-8-12(13,14)15/h10H,5-8H2,1-4H3
InChIKeyJERPLLUYUZQLSN-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one?
The IUPAC name of 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one (CID 116709826) is 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one.
What is the SMILES notation for 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one?
The canonical SMILES for 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one is CCOC(C(=O)CCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one?
The InChIKey is JERPLLUYUZQLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-5-17-10(11(2,3)4)9(16)7-6-8-12(13,14)15/h10H,5-8H2,1-4H3.
What are the key properties of 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one?
3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one has a molecular weight of 254.29 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-8,8,8-trifluoro-2,2-dimethyloctan-4-one is sourced from PubChem (CID 116709826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).