1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone

C16H19F3N2O2 — CID 18456203

IUPAC1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESC=CCN1CCN(C(=O)Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O2/c1-2-6-20-7-9-21(10-8-20)15(22)12-13-4-3-5-14(11-13)23-16(17,18)19/h2-5,11H,1,6-10,12H2
InChIKeyYPGUYEMIFJYBQG-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone

1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 18456203) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID18456203
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESC=CCN1CCN(C(=O)Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O2/c1-2-6-20-7-9-21(10-8-20)15(22)12-13-4-3-5-14(11-13)23-16(17,18)19/h2-5,11H,1,6-10,12H2
InChIKeyYPGUYEMIFJYBQG-UHFFFAOYSA-N
XLogP2.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexahydro-3-(3-methoxyphenyl)-1-methyl-2H-azepin-2-one
CID 2727906
N-[1-(3-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10207990
1-[(4-Methoxyphenyl)acetyl]-4-methylpiperazine
CID 551032
3-(3-(Dimethylamino)propyl)-3-(3-methoxyphenyl)-4,4-dimethyl-2,6-piperidinedione
CID 40914
2-(3-methoxyphenyl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
CID 2101221
1-(4-Pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]butane-1,4-dione;hydrochloride
CID 18456193
(4-Pentan-3-ylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 18456467
1-(4-Pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 49860498
2-(3-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401820
2-(4-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401822
2-(3,4-Dimethoxyphenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 2865424
1-Cyclohexyl-4-(4-fluorobenzyl)-3-(3-methoxyphenyl)piperazine-2,5-dione
CID 4282171

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 18456203) is 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone is C=CCN1CCN(C(=O)Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is YPGUYEMIFJYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-2-6-20-7-9-21(10-8-20)15(22)12-13-4-3-5-14(11-13)23-16(17,18)19/h2-5,11H,1,6-10,12H2.
What are the key properties of 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 328.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 18456203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).