ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

C12H21F3N2O2 — CID 64660867

IUPACethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-10(11(18)19-4-2)17-7-5-16(6-8-17)9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyRRNVYRSPXARCAG-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (PubChem CID 64660867) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
PubChem CID64660867
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-10(11(18)19-4-2)17-7-5-16(6-8-17)9-12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyRRNVYRSPXARCAG-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (CID 64660867) is ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is CCOC(=O)C(CC)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The InChIKey is RRNVYRSPXARCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-10(11(18)19-4-2)17-7-5-16(6-8-17)9-12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate has a molecular weight of 282.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 64660867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).