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

C11H19F3N2O3 — CID 61490990

IUPAC2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O3/c12-11(13,14)9-19-7-1-2-15-3-5-16(6-4-15)8-10(17)18/h1-9H2,(H,17,18)
InChIKeyASMZHXKSSBZBDI-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.66
Rot. Bonds7

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

2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid (PubChem CID 61490990) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid
PubChem CID61490990
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O3/c12-11(13,14)9-19-7-1-2-15-3-5-16(6-4-15)8-10(17)18/h1-9H2,(H,17,18)
InChIKeyASMZHXKSSBZBDI-UHFFFAOYSA-N
XLogP0.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.66
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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Related Compounds

2-[3-Carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine;1,1,1,2-tetrafluoroethane
CID 160550272
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
CID 43521264
Ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
CID 55025869
Propan-2-yl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
CID 60705271
Butyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetate
CID 60705272
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]acetic acid
CID 61490550
3-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
CID 61490551
3-[4-[3-(2,2,2-Trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid
CID 61490991
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 61491251
2-[Propyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 61491287
2-[4-[2-(2,2,2-Trifluoroethoxy)ethyl]piperazin-1-yl]propanoic acid
CID 62310694
2-[4-[3-(2,2,2-Trifluoroethoxy)propyl]piperazin-1-yl]propanoic acid
CID 62311490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid (CID 61490990) is 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid?
The InChIKey is ASMZHXKSSBZBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c12-11(13,14)9-19-7-1-2-15-3-5-16(6-4-15)8-10(17)18/h1-9H2,(H,17,18).
What are the key properties of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid?
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]acetic acid has a molecular weight of 284.28 g/mol, XLogP of 0.66, 7 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)propyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 61490990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).