(E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C15H17F3N2O — CID 6366203

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O/c1-19-7-9-20(10-8-19)14(21)6-5-12-3-2-4-13(11-12)15(16,17)18/h2-6,11H,7-10H2,1H3/b6-5+
InChIKeyXYYRRZQADSBLMU-AATRIKPKSA-N
MW298.31 g/mol
LogP2.49
Rot. Bonds2

About (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6366203) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6366203
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O/c1-19-7-9-20(10-8-19)14(21)6-5-12-3-2-4-13(11-12)15(16,17)18/h2-6,11H,7-10H2,1H3/b6-5+
InChIKeyXYYRRZQADSBLMU-AATRIKPKSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6366203) is (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is XYYRRZQADSBLMU-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-19-7-9-20(10-8-19)14(21)6-5-12-3-2-4-13(11-12)15(16,17)18/h2-6,11H,7-10H2,1H3/b6-5+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 298.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6366203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).