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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Related Compounds

6,6,6-trifluoro-2-hydroxyhexan-3-one
CID 103451387
1-cyclohexyl-5,5,5-trifluoro-1-methoxypentan-2-one
CID 116750907
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
1,1-dimethoxyhept-6-en-2-one
CID 79492734
1,1,1-trifluoro-7-methoxyheptan-4-one
CID 65092607
1,1,5-trimethoxy-5-methylhexane-2,4-dione
CID 165484291
4-ethyl-1,1-dimethoxyhexan-2-one
CID 82920405
methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate
CID 168861748
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid
CID 153139701
5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one
CID 103447033

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).