2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid

C13H21F3N2O2 — CID 65055925

IUPAC2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)10-2-1-3-11(8-10)18-6-4-17(5-7-18)9-12(19)20/h10-11H,1-9H2,(H,19,20)
InChIKeyXYESUUXUXPOYEH-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.81
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid

2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid (PubChem CID 65055925) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid
PubChem CID65055925
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)10-2-1-3-11(8-10)18-6-4-17(5-7-18)9-12(19)20/h10-11H,1-9H2,(H,19,20)
InChIKeyXYESUUXUXPOYEH-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid (CID 65055925) is 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid?
The InChIKey is XYESUUXUXPOYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c14-13(15,16)10-2-1-3-11(8-10)18-6-4-17(5-7-18)9-12(19)20/h10-11H,1-9H2,(H,19,20).
What are the key properties of 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid?
2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid has a molecular weight of 294.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)cyclohexyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 65055925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).