1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone

C13H16F3N3O3 — CID 68944469

IUPAC1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ccc(N2CCN(C(=O)CO)CC2)cc1OC(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)22-11-7-9(1-2-10(11)17)18-3-5-19(6-4-18)12(21)8-20/h1-2,7,20H,3-6,8,17H2
InChIKeyJOSQROQTSHPJFN-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.81
Rot. Bonds3

About 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 68944469) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID68944469
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ccc(N2CCN(C(=O)CO)CC2)cc1OC(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)22-11-7-9(1-2-10(11)17)18-3-5-19(6-4-18)12(21)8-20/h1-2,7,20H,3-6,8,17H2
InChIKeyJOSQROQTSHPJFN-UHFFFAOYSA-N
XLogP0.81
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
(2-amino-5-piperidin-1-ylphenyl) carbamate
CID 175107647
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[3-ethyl-4-(trifluoromethoxy)phenyl]-4-methylpiperazine
CID 143781456
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
2-hydroxy-1-[4-(6-iodo-3-pyridinyl)piperazin-1-yl]ethanone
CID 134406781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone (CID 68944469) is 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone is Nc1ccc(N2CCN(C(=O)CO)CC2)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is JOSQROQTSHPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)22-11-7-9(1-2-10(11)17)18-3-5-19(6-4-18)12(21)8-20/h1-2,7,20H,3-6,8,17H2.
What are the key properties of 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 319.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 68944469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).