ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate

C10H18F3NO3 — CID 116502073

IUPACethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(NCC(F)(F)F)C(C)COC
InChIInChI=1S/C10H18F3NO3/c1-4-17-9(15)8(7(2)5-16-3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyJXLAUPHIORUAOA-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.35
Rot. Bonds7

About ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate

ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 116502073) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID116502073
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Nameethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)C(NCC(F)(F)F)C(C)COC
InChIInChI=1S/C10H18F3NO3/c1-4-17-9(15)8(7(2)5-16-3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyJXLAUPHIORUAOA-UHFFFAOYSA-N
XLogP1.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 116502073) is ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate is CCOC(=O)C(NCC(F)(F)F)C(C)COC.
What is the InChIKey of ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is JXLAUPHIORUAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-4-17-9(15)8(7(2)5-16-3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate?
ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 257.25 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 116502073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).