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'}

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Related Compounds

3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
CID 162786476
2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoic acid
CID 23154771
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680
3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 64925755
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
1-phenyl-3-(trichloromethyl)piperazine
CID 118386883
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670311
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
CID 84680228
3-iodo-6-[3-(trifluoromethyl)piperazin-1-yl]pyridazine
CID 134405828
3-tert-butyl-1-(3-fluoro-4-methylphenyl)piperazine
CID 64925792
methyl 4-(3-fluoropiperazin-1-yl)benzoate
CID 174491118
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789

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).