2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile

C14H16FN3O — CID 163390542

IUPAC2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
SMILESCN1CCN(C(=O)Cc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)9-11-2-3-12(10-16)13(15)8-11/h2-3,8H,4-7,9H2,1H3
InChIKeyHGXLMNQFAQBBOQ-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.01
Rot. Bonds2

About 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile

2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 163390542) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
PubChem CID163390542
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
SMILESCN1CCN(C(=O)Cc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)9-11-2-3-12(10-16)13(15)8-11/h2-3,8H,4-7,9H2,1H3
InChIKeyHGXLMNQFAQBBOQ-UHFFFAOYSA-N
XLogP1.01
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile 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

2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
CID 163390174
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile (CID 163390542) is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile is CN1CCN(C(=O)Cc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is HGXLMNQFAQBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)9-11-2-3-12(10-16)13(15)8-11/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile?
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 163390542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).