1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone

C13H16F3N3O — CID 82533841

IUPAC1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(N)ccc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3O/c1-9-8-10(17)2-3-11(9)18-4-6-19(7-5-18)12(20)13(14,15)16/h2-3,8H,4-7,17H2,1H3
InChIKeyCQEDXEDKUMDYCZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.79
Rot. Bonds1

About 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 82533841) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID82533841
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(N)ccc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3O/c1-9-8-10(17)2-3-11(9)18-4-6-19(7-5-18)12(20)13(14,15)16/h2-3,8H,4-7,17H2,1H3
InChIKeyCQEDXEDKUMDYCZ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 143462130
3-methyl-4-morpholin-4-ylaniline
CID 10607787
4-(8-azaspiro[4.5]decan-8-yl)-3-methylaniline
CID 63160515
4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
CID 61440602
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate
CID 165118847
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 82533841) is 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone is Cc1cc(N)ccc1N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CQEDXEDKUMDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-9-8-10(17)2-3-11(9)18-4-6-19(7-5-18)12(20)13(14,15)16/h2-3,8H,4-7,17H2,1H3.
What are the key properties of 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 287.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 82533841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).