methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate

C13H21F3N2O2 — CID 77101667

IUPACmethyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate
SMILESCCC(=CCN1CCN(CC(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C13H21F3N2O2/c1-3-11(12(19)20-2)4-5-17-6-8-18(9-7-17)10-13(14,15)16/h4H,3,5-10H2,1-2H3
InChIKeyFXKYTLPPMYMVFP-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate

methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate (PubChem CID 77101667) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate
PubChem CID77101667
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate
SMILESCCC(=CCN1CCN(CC(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C13H21F3N2O2/c1-3-11(12(19)20-2)4-5-17-6-8-18(9-7-17)10-13(14,15)16/h4H,3,5-10H2,1-2H3
InChIKeyFXKYTLPPMYMVFP-UHFFFAOYSA-N
XLogP1.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate (CID 77101667) is methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate is CCC(=CCN1CCN(CC(F)(F)F)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate?
The InChIKey is FXKYTLPPMYMVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-3-11(12(19)20-2)4-5-17-6-8-18(9-7-17)10-13(14,15)16/h4H,3,5-10H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate?
methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate has a molecular weight of 294.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoate is sourced from PubChem (CID 77101667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).