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

C10H17F3N2O2 — CID 60705273

IUPACmethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-8(9(16)17-2)15-5-3-14(4-6-15)7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyYKRBAQVEDOWUHV-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.73
Rot. Bonds3

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

methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate (PubChem CID 60705273) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
PubChem CID60705273
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-8(9(16)17-2)15-5-3-14(4-6-15)7-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyYKRBAQVEDOWUHV-UHFFFAOYSA-N
XLogP0.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate (CID 60705273) is methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate is COC(=O)C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The InChIKey is YKRBAQVEDOWUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8(9(16)17-2)15-5-3-14(4-6-15)7-10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate has a molecular weight of 254.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 60705273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).