(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one

C16H18Cl2F3N2O+ — CID 6166824

IUPAC(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESC[N+]1(Cc2c(Cl)cccc2Cl)CCN(/C=C/C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H18Cl2F3N2O/c1-23(11-12-13(17)3-2-4-14(12)18)9-7-22(8-10-23)6-5-15(24)16(19,20)21/h2-6H,7-11H2,1H3/q+1/b6-5+
InChIKeyYQPSKAGJJIZFOW-AATRIKPKSA-N
MW382.23 g/mol
LogP3.90
Rot. Bonds4

About (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one

(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 6166824) has the molecular formula C16H18Cl2F3N2O+ and a molecular weight of 382.23 g/mol. Its IUPAC name is (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID6166824
Molecular FormulaC16H18Cl2F3N2O+
Molecular Weight382.23 g/mol
Exact Mass381.07
IUPAC Name(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESC[N+]1(Cc2c(Cl)cccc2Cl)CCN(/C=C/C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H18Cl2F3N2O/c1-23(11-12-13(17)3-2-4-14(12)18)9-7-22(8-10-23)6-5-15(24)16(19,20)21/h2-6H,7-11H2,1H3/q+1/b6-5+
InChIKeyYQPSKAGJJIZFOW-AATRIKPKSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one (CID 6166824) is (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one is C[N+]1(Cc2c(Cl)cccc2Cl)CCN(/C=C/C(=O)C(F)(F)F)CC1.
What is the InChIKey of (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is YQPSKAGJJIZFOW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18Cl2F3N2O/c1-23(11-12-13(17)3-2-4-14(12)18)9-7-22(8-10-23)6-5-15(24)16(19,20)21/h2-6H,7-11H2,1H3/q+1/b6-5+.
What are the key properties of (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 382.23 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2,6-dichlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 6166824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).