(E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one

C12H20F3N3O — CID 162736638

IUPAC(E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/CN(C)CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O/c1-16-6-8-18(9-7-16)11(19)4-3-5-17(2)10-12(13,14)15/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyAEPMHWRETAHXAN-ONEGZZNKSA-N
MW279.31 g/mol
LogP0.81
Rot. Bonds4

About (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one (PubChem CID 162736638) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one
PubChem CID162736638
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/CN(C)CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O/c1-16-6-8-18(9-7-16)11(19)4-3-5-17(2)10-12(13,14)15/h3-4H,5-10H2,1-2H3/b4-3+
InChIKeyAEPMHWRETAHXAN-ONEGZZNKSA-N
XLogP0.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one with MolForge

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Related Compounds

(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one
CID 51074925
2,2,2-Trifluoro-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 17147680
(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
CID 118500968
1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-(3-Fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 135165347
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165366
(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165387
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[3-Methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165439
(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 135175920
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
CID 142388383

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one (CID 162736638) is (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one is CN1CCN(C(=O)/C=C/CN(C)CC(F)(F)F)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one?
The InChIKey is AEPMHWRETAHXAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-16-6-8-18(9-7-16)11(19)4-3-5-17(2)10-12(13,14)15/h3-4H,5-10H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one has a molecular weight of 279.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one is sourced from PubChem (CID 162736638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).