2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile

C17H14BrFN6O — CID 168608844

IUPAC2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESCC(=O)N1CCN(c2cc(Br)c(NC(C#N)=C(C#N)C#N)cc2F)CC1
InChIInChI=1S/C17H14BrFN6O/c1-11(26)24-2-4-25(5-3-24)17-6-13(18)15(7-14(17)19)23-16(10-22)12(8-20)9-21/h6-7,23H,2-5H2,1H3
InChIKeyUTACQFFZEZORFI-UHFFFAOYSA-N
MW417.24 g/mol
LogP2.49
Rot. Bonds3

About 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608844) has the molecular formula C17H14BrFN6O and a molecular weight of 417.24 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608844
Molecular FormulaC17H14BrFN6O
Molecular Weight417.24 g/mol
Exact Mass416.04
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESCC(=O)N1CCN(c2cc(Br)c(NC(C#N)=C(C#N)C#N)cc2F)CC1
InChIInChI=1S/C17H14BrFN6O/c1-11(26)24-2-4-25(5-3-24)17-6-13(18)15(7-14(17)19)23-16(10-22)12(8-20)9-21/h6-7,23H,2-5H2,1H3
InChIKeyUTACQFFZEZORFI-UHFFFAOYSA-N
XLogP2.49
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169371889
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 168514162
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558894
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
CID 168607036
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168608844) is 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile is CC(=O)N1CCN(c2cc(Br)c(NC(C#N)=C(C#N)C#N)cc2F)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is UTACQFFZEZORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN6O/c1-11(26)24-2-4-25(5-3-24)17-6-13(18)15(7-14(17)19)23-16(10-22)12(8-20)9-21/h6-7,23H,2-5H2,1H3.
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 417.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).