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

C11H18F3NO2 — CID 103057766

IUPAC3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
SMILESCC(C)N(CC1COCCC1=O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-8(2)15(7-11(12,13)14)5-9-6-17-4-3-10(9)16/h8-9H,3-7H2,1-2H3
InChIKeyZGGPCWAFBGOYQE-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.86
Rot. Bonds4

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

3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one (PubChem CID 103057766) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
PubChem CID103057766
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one
SMILESCC(C)N(CC1COCCC1=O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-8(2)15(7-11(12,13)14)5-9-6-17-4-3-10(9)16/h8-9H,3-7H2,1-2H3
InChIKeyZGGPCWAFBGOYQE-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one (CID 103057766) is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one is CC(C)N(CC1COCCC1=O)CC(F)(F)F.
What is the InChIKey of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
The InChIKey is ZGGPCWAFBGOYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-8(2)15(7-11(12,13)14)5-9-6-17-4-3-10(9)16/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one?
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one has a molecular weight of 253.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103057766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).