(E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C9H13F3N2O — CID 162736716

IUPAC(E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O/c1-13-4-6-14(7-5-13)8(15)2-3-9(10,11)12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyBCZWUUFOOIWMDG-NSCUHMNNSA-N
MW222.21 g/mol
LogP0.88
Rot. Bonds1

About (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one

(E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 162736716) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID162736716
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O/c1-13-4-6-14(7-5-13)8(15)2-3-9(10,11)12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyBCZWUUFOOIWMDG-NSCUHMNNSA-N
XLogP0.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 135165331
CID 135165331
CID 135165347
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CID 135165366
CID 135165366
CID 135165387
CID 135165387
CID 135165412
CID 135165412
CID 135165439
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CID 135175920
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CID 135175939

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 162736716) is (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(C(=O)/C=C/C(F)(F)F)CC1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is BCZWUUFOOIWMDG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-13-4-6-14(7-5-13)8(15)2-3-9(10,11)12/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
(E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 222.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 162736716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).