2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid

C12H20F3N3O3 — CID 88722049

IUPAC2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid
SMILESCCN1CCN(CCNC(=O)C(F)(F)F)CC1CC(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-2-18-6-5-17(8-9(18)7-10(19)20)4-3-16-11(21)12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyRZRYAROBQMWLNQ-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.15
Rot. Bonds6

About 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid

2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid (PubChem CID 88722049) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid
PubChem CID88722049
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid
SMILESCCN1CCN(CCNC(=O)C(F)(F)F)CC1CC(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-2-18-6-5-17(8-9(18)7-10(19)20)4-3-16-11(21)12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyRZRYAROBQMWLNQ-UHFFFAOYSA-N
XLogP0.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid (CID 88722049) is 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid is CCN1CCN(CCNC(=O)C(F)(F)F)CC1CC(=O)O.
What is the InChIKey of 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid?
The InChIKey is RZRYAROBQMWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-2-18-6-5-17(8-9(18)7-10(19)20)4-3-16-11(21)12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid?
2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 88722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).