[4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate

C17H24F3N3O2 — CID 174978913

IUPAC[4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)15(24)25-23-8-6-22(7-9-23)11-12-4-5-13(21)10-14(12)17(18,19)20/h4-5,10H,6-9,11,21H2,1-3H3
InChIKeyULWHPVSMOLLEDJ-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.91
Rot. Bonds3

About [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174978913) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174978913
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name[4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)15(24)25-23-8-6-22(7-9-23)11-12-4-5-13(21)10-14(12)17(18,19)20/h4-5,10H,6-9,11,21H2,1-3H3
InChIKeyULWHPVSMOLLEDJ-UHFFFAOYSA-N
XLogP2.91
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174978913) is [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ULWHPVSMOLLEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(2,3)15(24)25-23-8-6-22(7-9-23)11-12-4-5-13(21)10-14(12)17(18,19)20/h4-5,10H,6-9,11,21H2,1-3H3.
What are the key properties of [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 359.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174978913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).