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

C11H18F3NO2 — CID 103057770

IUPAC3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
SMILESCCCN(CC1COCCC1=O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-2-4-15(8-11(12,13)14)6-9-7-17-5-3-10(9)16/h9H,2-8H2,1H3
InChIKeyXIUXZLKAEFQHFG-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.87
Rot. Bonds5

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

3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one (PubChem CID 103057770) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
PubChem CID103057770
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
SMILESCCCN(CC1COCCC1=O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-2-4-15(8-11(12,13)14)6-9-7-17-5-3-10(9)16/h9H,2-8H2,1H3
InChIKeyXIUXZLKAEFQHFG-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one (CID 103057770) is 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one is CCCN(CC1COCCC1=O)CC(F)(F)F.
What is the InChIKey of 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The InChIKey is XIUXZLKAEFQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-2-4-15(8-11(12,13)14)6-9-7-17-5-3-10(9)16/h9H,2-8H2,1H3.
What are the key properties of 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one has a molecular weight of 253.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103057770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).