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

C9H13F3N2O4 — CID 61171376

IUPAC2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)6-18-8(17)14-3-1-13(2-4-14)5-7(15)16/h1-6H2,(H,15,16)
InChIKeyLXTGBIZVJKQIGY-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.39
Rot. Bonds3

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

2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid (PubChem CID 61171376) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid
PubChem CID61171376
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)6-18-8(17)14-3-1-13(2-4-14)5-7(15)16/h1-6H2,(H,15,16)
InChIKeyLXTGBIZVJKQIGY-UHFFFAOYSA-N
XLogP0.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid (CID 61171376) is 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid?
The InChIKey is LXTGBIZVJKQIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c10-9(11,12)6-18-8(17)14-3-1-13(2-4-14)5-7(15)16/h1-6H2,(H,15,16).
What are the key properties of 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid?
2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid has a molecular weight of 270.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethoxycarbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 61171376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).