2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid

C12H19F3N2O4 — CID 62316531

IUPAC2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-9(11(19)20)16-3-5-17(6-4-16)10(18)2-7-21-8-12(13,14)15/h9H,2-8H2,1H3,(H,19,20)
InChIKeySISNFYKZWMYOHI-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.57
Rot. Bonds6

About 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid

2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 62316531) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID62316531
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-9(11(19)20)16-3-5-17(6-4-16)10(18)2-7-21-8-12(13,14)15/h9H,2-8H2,1H3,(H,19,20)
InChIKeySISNFYKZWMYOHI-UHFFFAOYSA-N
XLogP0.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
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-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 62316531) is 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is SISNFYKZWMYOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-9(11(19)20)16-3-5-17(6-4-16)10(18)2-7-21-8-12(13,14)15/h9H,2-8H2,1H3,(H,19,20).
What are the key properties of 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 312.29 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62316531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).