5,5,5-trifluoro-1,1-dimethoxypentan-2-one

C7H11F3O3 — CID 79493425

IUPAC5,5,5-trifluoro-1,1-dimethoxypentan-2-one
SMILESCOC(OC)C(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-12-6(13-2)5(11)3-4-7(8,9)10/h6H,3-4H2,1-2H3
InChIKeyZSJVMJUMNWIUMY-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.52
Rot. Bonds5

About 5,5,5-trifluoro-1,1-dimethoxypentan-2-one

5,5,5-trifluoro-1,1-dimethoxypentan-2-one (PubChem CID 79493425) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is 5,5,5-trifluoro-1,1-dimethoxypentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1,1-dimethoxypentan-2-one
PubChem CID79493425
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Name5,5,5-trifluoro-1,1-dimethoxypentan-2-one
SMILESCOC(OC)C(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-12-6(13-2)5(11)3-4-7(8,9)10/h6H,3-4H2,1-2H3
InChIKeyZSJVMJUMNWIUMY-UHFFFAOYSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.52
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 5,5,5-trifluoro-1,1-dimethoxypentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1,1-dimethoxypentan-2-one (CID 79493425) is 5,5,5-trifluoro-1,1-dimethoxypentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1,1-dimethoxypentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1,1-dimethoxypentan-2-one is COC(OC)C(=O)CCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1,1-dimethoxypentan-2-one?
The InChIKey is ZSJVMJUMNWIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-12-6(13-2)5(11)3-4-7(8,9)10/h6H,3-4H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1,1-dimethoxypentan-2-one?
5,5,5-trifluoro-1,1-dimethoxypentan-2-one has a molecular weight of 200.16 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1,1-dimethoxypentan-2-one is sourced from PubChem (CID 79493425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).