2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid

C11H18F3N3O4 — CID 63834600

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O4/c12-11(13,14)8-21-6-1-15-10(20)17-4-2-16(3-5-17)7-9(18)19/h1-8H2,(H,15,20)(H,18,19)
InChIKeyQMNYIYDODPUDFW-UHFFFAOYSA-N
MW313.28 g/mol
LogP-0.02
Rot. Bonds6

About 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid

2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid (PubChem CID 63834600) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid
PubChem CID63834600
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O4/c12-11(13,14)8-21-6-1-15-10(20)17-4-2-16(3-5-17)7-9(18)19/h1-8H2,(H,15,20)(H,18,19)
InChIKeyQMNYIYDODPUDFW-UHFFFAOYSA-N
XLogP-0.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid (CID 63834600) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)NCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is QMNYIYDODPUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c12-11(13,14)8-21-6-1-15-10(20)17-4-2-16(3-5-17)7-9(18)19/h1-8H2,(H,15,20)(H,18,19).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid?
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 313.28 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 63834600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).