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

C10H16F3NO2 — CID 103057767

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
SMILESCCN(CC1COCCC1=O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-2-14(7-10(11,12)13)5-8-6-16-4-3-9(8)15/h8H,2-7H2,1H3
InChIKeyCSHUWUDXAKTYNH-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.48
Rot. Bonds4

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

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one (PubChem CID 103057767) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
PubChem CID103057767
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
SMILESCCN(CC1COCCC1=O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-2-14(7-10(11,12)13)5-8-6-16-4-3-9(8)15/h8H,2-7H2,1H3
InChIKeyCSHUWUDXAKTYNH-UHFFFAOYSA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one (CID 103057767) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one is CCN(CC1COCCC1=O)CC(F)(F)F.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The InChIKey is CSHUWUDXAKTYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-2-14(7-10(11,12)13)5-8-6-16-4-3-9(8)15/h8H,2-7H2,1H3.
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one has a molecular weight of 239.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103057767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).