2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid

C12H14F3N3O2 — CID 66329032

IUPAC2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-1-2-16-10(7-9)18-5-3-17(4-6-18)8-11(19)20/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyWXQDLXUXHSVXKG-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.31
Rot. Bonds3

About 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 66329032) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID66329032
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-1-2-16-10(7-9)18-5-3-17(4-6-18)8-11(19)20/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyWXQDLXUXHSVXKG-UHFFFAOYSA-N
XLogP1.31
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid (CID 66329032) is 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is WXQDLXUXHSVXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)9-1-2-16-10(7-9)18-5-3-17(4-6-18)8-11(19)20/h1-2,7H,3-6,8H2,(H,19,20).
What are the key properties of 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 289.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 66329032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).