ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

C12H20F3NO3 — CID 60778332

IUPACethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCCCN(CC(F)(F)F)C(=O)CCC(=O)OCC
InChIInChI=1S/C12H20F3NO3/c1-3-5-8-16(9-12(13,14)15)10(17)6-7-11(18)19-4-2/h3-9H2,1-2H3
InChIKeyGGGXETUAZHOMLV-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.52
Rot. Bonds8

About ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (PubChem CID 60778332) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
PubChem CID60778332
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nameethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCCCN(CC(F)(F)F)C(=O)CCC(=O)OCC
InChIInChI=1S/C12H20F3NO3/c1-3-5-8-16(9-12(13,14)15)10(17)6-7-11(18)19-4-2/h3-9H2,1-2H3
InChIKeyGGGXETUAZHOMLV-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (CID 60778332) is ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is CCCCN(CC(F)(F)F)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The InChIKey is GGGXETUAZHOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-3-5-8-16(9-12(13,14)15)10(17)6-7-11(18)19-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate has a molecular weight of 283.29 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 60778332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).