1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone

C13H16F3N3O2 — CID 82533901

IUPAC1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(N)cc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3O2/c1-21-11-3-2-9(17)8-10(11)18-4-6-19(7-5-18)12(20)13(14,15)16/h2-3,8H,4-7,17H2,1H3
InChIKeyWTMIAKMJPQXYQE-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.49
Rot. Bonds2

About 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 82533901) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID82533901
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(N)cc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H16F3N3O2/c1-21-11-3-2-9(17)8-10(11)18-4-6-19(7-5-18)12(20)13(14,15)16/h2-3,8H,4-7,17H2,1H3
InChIKeyWTMIAKMJPQXYQE-UHFFFAOYSA-N
XLogP1.49
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533841
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 82533898
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
3-(2,5-dihydropyrrol-1-yl)-4-methoxyaniline
CID 79689324
4-methoxy-3-(4-propylpiperazin-1-yl)aniline
CID 166926125
2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
CID 25140451
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 5075604
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 82533901) is 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(N)cc1N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is WTMIAKMJPQXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-21-11-3-2-9(17)8-10(11)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-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 303.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 82533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).