2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile

C21H24BrFN4 — CID 166381346

IUPAC2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile
SMILESCN1CCN(CCCNc2cc(Br)c(C#N)cc2F)C(c2ccccc2)C1
InChIInChI=1S/C21H24BrFN4/c1-26-10-11-27(21(15-26)16-6-3-2-4-7-16)9-5-8-25-20-13-18(22)17(14-24)12-19(20)23/h2-4,6-7,12-13,21,25H,5,8-11,15H2,1H3
InChIKeyUOZGXPZXMKBDMZ-UHFFFAOYSA-N
MW431.35 g/mol
LogP4.25
Rot. Bonds6

About 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile

2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile (PubChem CID 166381346) has the molecular formula C21H24BrFN4 and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile
PubChem CID166381346
Molecular FormulaC21H24BrFN4
Molecular Weight431.35 g/mol
Exact Mass430.12
IUPAC Name2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile
SMILESCN1CCN(CCCNc2cc(Br)c(C#N)cc2F)C(c2ccccc2)C1
InChIInChI=1S/C21H24BrFN4/c1-26-10-11-27(21(15-26)16-6-3-2-4-7-16)9-5-8-25-20-13-18(22)17(14-24)12-19(20)23/h2-4,6-7,12-13,21,25H,5,8-11,15H2,1H3
InChIKeyUOZGXPZXMKBDMZ-UHFFFAOYSA-N
XLogP4.25
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile?
The IUPAC name of 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile (CID 166381346) is 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile?
The canonical SMILES for 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile is CN1CCN(CCCNc2cc(Br)c(C#N)cc2F)C(c2ccccc2)C1.
What is the InChIKey of 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile?
The InChIKey is UOZGXPZXMKBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4/c1-26-10-11-27(21(15-26)16-6-3-2-4-7-16)9-5-8-25-20-13-18(22)17(14-24)12-19(20)23/h2-4,6-7,12-13,21,25H,5,8-11,15H2,1H3.
What are the key properties of 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile?
2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile has a molecular weight of 431.35 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 166381346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).