(E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one

C9H13F3N2O — CID 2320969

IUPAC(E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one
SMILESCN1CCN(/C=C/C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O/c1-13-4-6-14(7-5-13)3-2-8(15)9(10,11)12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyHFVPPIFYFLQVQL-NSCUHMNNSA-N
MW222.21 g/mol
LogP0.88
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one

(E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one (PubChem CID 2320969) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one
PubChem CID2320969
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one
SMILESCN1CCN(/C=C/C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O/c1-13-4-6-14(7-5-13)3-2-8(15)9(10,11)12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyHFVPPIFYFLQVQL-NSCUHMNNSA-N
XLogP0.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one (CID 2320969) is (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one is CN1CCN(/C=C/C(=O)C(F)(F)F)CC1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one?
The InChIKey is HFVPPIFYFLQVQL-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-13-4-6-14(7-5-13)3-2-8(15)9(10,11)12/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one has a molecular weight of 222.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one is sourced from PubChem (CID 2320969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).