ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate

C12H23F3N2O2 — CID 55144694

IUPACethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCOC(=O)C(CCN(CC(F)(F)F)C(C)C)NC
InChIInChI=1S/C12H23F3N2O2/c1-5-19-11(18)10(16-4)6-7-17(9(2)3)8-12(13,14)15/h9-10,16H,5-8H2,1-4H3
InChIKeyZMGDFWCNHOJHMB-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.80
Rot. Bonds8

About ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate

ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 55144694) has the molecular formula C12H23F3N2O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate
PubChem CID55144694
Molecular FormulaC12H23F3N2O2
Molecular Weight284.32 g/mol
Exact Mass284.17
IUPAC Nameethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCOC(=O)C(CCN(CC(F)(F)F)C(C)C)NC
InChIInChI=1S/C12H23F3N2O2/c1-5-19-11(18)10(16-4)6-7-17(9(2)3)8-12(13,14)15/h9-10,16H,5-8H2,1-4H3
InChIKeyZMGDFWCNHOJHMB-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate?
The IUPAC name of ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate (CID 55144694) is ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate is CCOC(=O)C(CCN(CC(F)(F)F)C(C)C)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate?
The InChIKey is ZMGDFWCNHOJHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2/c1-5-19-11(18)10(16-4)6-7-17(9(2)3)8-12(13,14)15/h9-10,16H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate?
ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate has a molecular weight of 284.32 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 55144694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).