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

C15H18F2N2O — CID 126794407

IUPAC3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
SMILESCC(=CC(=O)N1CCNC(C)C1)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N2O/c1-10(13-4-3-12(16)8-14(13)17)7-15(20)19-6-5-18-11(2)9-19/h3-4,7-8,11,18H,5-6,9H2,1-2H3
InChIKeyJDVZQONBZSPQMA-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.19
Rot. Bonds2

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

3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 126794407) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID126794407
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
SMILESCC(=CC(=O)N1CCNC(C)C1)c1ccc(F)cc1F
InChIInChI=1S/C15H18F2N2O/c1-10(13-4-3-12(16)8-14(13)17)7-15(20)19-6-5-18-11(2)9-19/h3-4,7-8,11,18H,5-6,9H2,1-2H3
InChIKeyJDVZQONBZSPQMA-UHFFFAOYSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one (CID 126794407) is 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one is CC(=CC(=O)N1CCNC(C)C1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is JDVZQONBZSPQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-10(13-4-3-12(16)8-14(13)17)7-15(20)19-6-5-18-11(2)9-19/h3-4,7-8,11,18H,5-6,9H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one?
3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 280.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 126794407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).