2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid

C14H17F3N2O2 — CID 67663093

IUPAC2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2CCNC(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H17F3N2O2/c1-9(13(20)21)10-2-4-11(5-3-10)19-7-6-18-12(8-19)14(15,16)17/h2-5,9,12,18H,6-8H2,1H3,(H,20,21)
InChIKeyYGDAHZIQZWRHMZ-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.22
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid

2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid (PubChem CID 67663093) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid
PubChem CID67663093
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2CCNC(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H17F3N2O2/c1-9(13(20)21)10-2-4-11(5-3-10)19-7-6-18-12(8-19)14(15,16)17/h2-5,9,12,18H,6-8H2,1H3,(H,20,21)
InChIKeyYGDAHZIQZWRHMZ-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid (CID 67663093) is 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(N2CCNC(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid?
The InChIKey is YGDAHZIQZWRHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-9(13(20)21)10-2-4-11(5-3-10)19-7-6-18-12(8-19)14(15,16)17/h2-5,9,12,18H,6-8H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid?
2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid has a molecular weight of 302.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 67663093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).