ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

C11H18F3NO3 — CID 62385076

IUPACethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(16)9(15-7-11(12,13)14)8-3-5-17-6-4-8/h8-9,15H,2-7H2,1H3
InChIKeyXFJFFSCCYZTZGE-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.50
Rot. Bonds5

About ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 62385076) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID62385076
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(16)9(15-7-11(12,13)14)8-3-5-17-6-4-8/h8-9,15H,2-7H2,1H3
InChIKeyXFJFFSCCYZTZGE-UHFFFAOYSA-N
XLogP1.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 62385076) is ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)C1CCOCC1.
What is the InChIKey of ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is XFJFFSCCYZTZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-18-10(16)9(15-7-11(12,13)14)8-3-5-17-6-4-8/h8-9,15H,2-7H2,1H3.
What are the key properties of ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 269.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 62385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).