2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate

C13H23F3N2O3 — CID 24842279

IUPAC2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate
SMILESCC(CN1CCN(CCO)CC1C)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-10(12(20)21-9-13(14,15)16)7-18-4-3-17(5-6-19)8-11(18)2/h10-11,19H,3-9H2,1-2H3
InChIKeyZTXVHGWIXYXYSR-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.73
Rot. Bonds6

About 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate

2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate (PubChem CID 24842279) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate
PubChem CID24842279
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate
SMILESCC(CN1CCN(CCO)CC1C)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-10(12(20)21-9-13(14,15)16)7-18-4-3-17(5-6-19)8-11(18)2/h10-11,19H,3-9H2,1-2H3
InChIKeyZTXVHGWIXYXYSR-UHFFFAOYSA-N
XLogP0.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(4-(2-hydroxyethyl)-2-methyl-1-piperazinyl)propanoate
CID 377684
3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
3-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
CID 61490551
2-[4-[3-(2,2,2-Trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid
CID 62311490
Ethyl 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
CID 62969114
Methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate
CID 78982312
3,3,3-Trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanoic acid
CID 80996104
2-[(2,5-Dimethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996105
3,3,3-Trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid
CID 80996223
3,3,3-Trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80996732
3,3,3-Trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid
CID 80996856
2-[(4-Butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996868

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate (CID 24842279) is 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate is CC(CN1CCN(CCO)CC1C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate?
The InChIKey is ZTXVHGWIXYXYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-10(12(20)21-9-13(14,15)16)7-18-4-3-17(5-6-19)8-11(18)2/h10-11,19H,3-9H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate?
2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate has a molecular weight of 312.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 24842279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).