5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one

C9H15F3O2 — CID 169256163

IUPAC5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one
SMILESCCOCC(C)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-14-5-6(2)7(3)8(13)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyCLXUWSPXNAZCIH-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.43
Rot. Bonds5

About 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one

5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one (PubChem CID 169256163) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one
PubChem CID169256163
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one
SMILESCCOCC(C)C(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-14-5-6(2)7(3)8(13)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyCLXUWSPXNAZCIH-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
The IUPAC name of 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one (CID 169256163) is 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one.
What is the SMILES notation for 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
The canonical SMILES for 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one is CCOCC(C)C(C)C(=O)C(F)(F)F.
What is the InChIKey of 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
The InChIKey is CLXUWSPXNAZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-4-14-5-6(2)7(3)8(13)9(10,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one?
5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one has a molecular weight of 212.21 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one is sourced from PubChem (CID 169256163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).