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

C12H19F3N2O4 — CID 43522015

IUPAC3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)9-21-8-2-10(18)17-6-4-16(5-7-17)3-1-11(19)20/h1-9H2,(H,19,20)
InChIKeyFQBHPDPHPJHHPE-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.57
Rot. Bonds7

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

3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 43522015) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID43522015
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c13-12(14,15)9-21-8-2-10(18)17-6-4-16(5-7-17)3-1-11(19)20/h1-9H2,(H,19,20)
InChIKeyFQBHPDPHPJHHPE-UHFFFAOYSA-N
XLogP0.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 43522015) is 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)CCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is FQBHPDPHPJHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c13-12(14,15)9-21-8-2-10(18)17-6-4-16(5-7-17)3-1-11(19)20/h1-9H2,(H,19,20).
What are the key properties of 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid?
3-[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, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).