4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one

C9H14F3NO3 — CID 8025306

IUPAC4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one
SMILESCOC(C/N=C(\C)CC(=O)C(F)(F)F)OC
InChIInChI=1S/C9H14F3NO3/c1-6(4-7(14)9(10,11)12)13-5-8(15-2)16-3/h8H,4-5H2,1-3H3/b13-6+
InChIKeyFZDONXFEOSMIDI-AWNIVKPZSA-N
MW241.21 g/mol
LogP1.59
Rot. Bonds6

About 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one

4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one (PubChem CID 8025306) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one
PubChem CID8025306
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one
SMILESCOC(C/N=C(\C)CC(=O)C(F)(F)F)OC
InChIInChI=1S/C9H14F3NO3/c1-6(4-7(14)9(10,11)12)13-5-8(15-2)16-3/h8H,4-5H2,1-3H3/b13-6+
InChIKeyFZDONXFEOSMIDI-AWNIVKPZSA-N
XLogP1.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-4-(2-methoxyethylimino)pentan-2-one
CID 8025311
1,1,1,5,5,5-Hexafluoro-4-(2-methoxyethylimino)pentan-2-one
CID 86180035
4-(2,2-Dimethoxyethylimino)pentan-2-one
CID 90969104

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one?
The IUPAC name of 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one (CID 8025306) is 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one?
The canonical SMILES for 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one is COC(C/N=C(\C)CC(=O)C(F)(F)F)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one?
The InChIKey is FZDONXFEOSMIDI-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(4-7(14)9(10,11)12)13-5-8(15-2)16-3/h8H,4-5H2,1-3H3/b13-6+.
What are the key properties of 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one?
4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one has a molecular weight of 241.21 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylimino)-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 8025306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).