1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C13H16F3N3O — CID 99770504

IUPAC1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C13H16F3N3O/c1-9(20)18-4-6-19(7-5-18)12-8-10(13(14,15)16)2-3-11(12)17/h2-3,8H,4-7,17H2,1H3
InChIKeyQLGLGAJUAXYXKK-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.96
Rot. Bonds1

About 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 99770504) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID99770504
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C13H16F3N3O/c1-9(20)18-4-6-19(7-5-18)12-8-10(13(14,15)16)2-3-11(12)17/h2-3,8H,4-7,17H2,1H3
InChIKeyQLGLGAJUAXYXKK-UHFFFAOYSA-N
XLogP1.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone
CID 56737448
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
1-[4-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168594703
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 99770504) is 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2N)CC1.
What is the InChIKey of 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is QLGLGAJUAXYXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-9(20)18-4-6-19(7-5-18)12-8-10(13(14,15)16)2-3-11(12)17/h2-3,8H,4-7,17H2,1H3.
What are the key properties of 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 287.29 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 99770504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).