ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate

C12H21F3N2O2 — CID 62969114

IUPACethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(2)8-16-4-6-17(7-5-16)9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyGJDZOGVTWQIUSX-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.37
Rot. Bonds5

About ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate

ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate (PubChem CID 62969114) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
PubChem CID62969114
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(2)8-16-4-6-17(7-5-16)9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyGJDZOGVTWQIUSX-UHFFFAOYSA-N
XLogP1.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate (CID 62969114) is ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate is CCOC(=O)C(C)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The InChIKey is GJDZOGVTWQIUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(2)8-16-4-6-17(7-5-16)9-12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate has a molecular weight of 282.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 62969114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).