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

C12H21F3N2O3 — CID 61490991

IUPAC3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c13-12(14,15)10-20-9-1-3-16-5-7-17(8-6-16)4-2-11(18)19/h1-10H2,(H,18,19)
InChIKeyHZLANQFVVKWIAD-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.05
Rot. Bonds8

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

3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid (PubChem CID 61490991) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid
PubChem CID61490991
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c13-12(14,15)10-20-9-1-3-16-5-7-17(8-6-16)4-2-11(18)19/h1-10H2,(H,18,19)
InChIKeyHZLANQFVVKWIAD-UHFFFAOYSA-N
XLogP1.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.05
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)propyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid (CID 61490991) is 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid?
The InChIKey is HZLANQFVVKWIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c13-12(14,15)10-20-9-1-3-16-5-7-17(8-6-16)4-2-11(18)19/h1-10H2,(H,18,19).
What are the key properties of 3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid?
3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.05, 8 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)propyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61490991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).