1,1-diethoxy-5,5,5-trifluoropentan-2-one

C9H15F3O3 — CID 79495066

IUPAC1,1-diethoxy-5,5,5-trifluoropentan-2-one
SMILESCCOC(OCC)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-3-14-8(15-4-2)7(13)5-6-9(10,11)12/h8H,3-6H2,1-2H3
InChIKeyRQANHFSSDXLJSA-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.30
Rot. Bonds7

About 1,1-diethoxy-5,5,5-trifluoropentan-2-one

1,1-diethoxy-5,5,5-trifluoropentan-2-one (PubChem CID 79495066) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1,1-diethoxy-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-5,5,5-trifluoropentan-2-one
PubChem CID79495066
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name1,1-diethoxy-5,5,5-trifluoropentan-2-one
SMILESCCOC(OCC)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-3-14-8(15-4-2)7(13)5-6-9(10,11)12/h8H,3-6H2,1-2H3
InChIKeyRQANHFSSDXLJSA-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1,1-diethoxy-5,5,5-trifluoropentan-2-one (CID 79495066) is 1,1-diethoxy-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1,1-diethoxy-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1,1-diethoxy-5,5,5-trifluoropentan-2-one is CCOC(OCC)C(=O)CCC(F)(F)F.
What is the InChIKey of 1,1-diethoxy-5,5,5-trifluoropentan-2-one?
The InChIKey is RQANHFSSDXLJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-3-14-8(15-4-2)7(13)5-6-9(10,11)12/h8H,3-6H2,1-2H3.
What are the key properties of 1,1-diethoxy-5,5,5-trifluoropentan-2-one?
1,1-diethoxy-5,5,5-trifluoropentan-2-one has a molecular weight of 228.21 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 79495066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).