3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid

C14H17F3N2O2 — CID 117244247

IUPAC3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(CN1CCNCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-4-2-1-3-10(12)11(13(20)21)9-19-7-5-18-6-8-19/h1-4,11,18H,5-9H2,(H,20,21)
InChIKeyNIFSUCJMUGIRNV-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.78
Rot. Bonds4

About 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid

3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117244247) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117244247
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(CN1CCNCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-4-2-1-3-10(12)11(13(20)21)9-19-7-5-18-6-8-19/h1-4,11,18H,5-9H2,(H,20,21)
InChIKeyNIFSUCJMUGIRNV-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid (CID 117244247) is 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(CN1CCNCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NIFSUCJMUGIRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)12-4-2-1-3-10(12)11(13(20)21)9-19-7-5-18-6-8-19/h1-4,11,18H,5-9H2,(H,20,21).
What are the key properties of 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid?
3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 302.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117244247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).