3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one

C9H15F2NO2 — CID 103058175

IUPAC3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one
SMILESCN(CC(F)F)CC1COCCC1=O
InChIInChI=1S/C9H15F2NO2/c1-12(5-9(10)11)4-7-6-14-3-2-8(7)13/h7,9H,2-6H2,1H3
InChIKeyJXTJHJRCKTUANO-UHFFFAOYSA-N
MW207.22 g/mol
LogP0.79
Rot. Bonds4

About 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one

3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one (PubChem CID 103058175) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one
PubChem CID103058175
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one
SMILESCN(CC(F)F)CC1COCCC1=O
InChIInChI=1S/C9H15F2NO2/c1-12(5-9(10)11)4-7-6-14-3-2-8(7)13/h7,9H,2-6H2,1H3
InChIKeyJXTJHJRCKTUANO-UHFFFAOYSA-N
XLogP0.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one (CID 103058175) is 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one is CN(CC(F)F)CC1COCCC1=O.
What is the InChIKey of 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one?
The InChIKey is JXTJHJRCKTUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-12(5-9(10)11)4-7-6-14-3-2-8(7)13/h7,9H,2-6H2,1H3.
What are the key properties of 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one?
3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one has a molecular weight of 207.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(methyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103058175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).