2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3N3O4 — CID 79263675

IUPAC2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H18F3N3O4/c12-11(13,14)8-17(7-9(19)20)10(21)16-3-1-15(2-4-16)5-6-18/h18H,1-8H2,(H,19,20)
InChIKeyXWXYJHDAYLVACM-UHFFFAOYSA-N
MW313.28 g/mol
LogP-0.33
Rot. Bonds5

About 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263675) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263675
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H18F3N3O4/c12-11(13,14)8-17(7-9(19)20)10(21)16-3-1-15(2-4-16)5-6-18/h18H,1-8H2,(H,19,20)
InChIKeyXWXYJHDAYLVACM-UHFFFAOYSA-N
XLogP-0.33
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263675) is 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XWXYJHDAYLVACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c12-11(13,14)8-17(7-9(19)20)10(21)16-3-1-15(2-4-16)5-6-18/h18H,1-8H2,(H,19,20).
What are the key properties of 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.28 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).