2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile

C14H17FN4O — CID 43580632

IUPAC2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
SMILESCN1CCN(C(=O)CNc2cccc(F)c2C#N)CC1
InChIInChI=1S/C14H17FN4O/c1-18-5-7-19(8-6-18)14(20)10-17-13-4-2-3-12(15)11(13)9-16/h2-4,17H,5-8,10H2,1H3
InChIKeyXCTVLBKMUXOJLS-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.88
Rot. Bonds3

About 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile

2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 43580632) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID43580632
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
SMILESCN1CCN(C(=O)CNc2cccc(F)c2C#N)CC1
InChIInChI=1S/C14H17FN4O/c1-18-5-7-19(8-6-18)14(20)10-17-13-4-2-3-12(15)11(13)9-16/h2-4,17H,5-8,10H2,1H3
InChIKeyXCTVLBKMUXOJLS-UHFFFAOYSA-N
XLogP0.88
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28583393
2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28878586
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
tert-butyl 2-(2-cyano-3-fluoroanilino)acetate
CID 60824669
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 62733839
2-[[(Z)-3-chloro-2-methylprop-2-enyl]amino]-6-fluorobenzonitrile
CID 106437488
N-(2-cyano-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 78954561
ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873
2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107528417
2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107599059

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile (CID 43580632) is 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile is CN1CCN(C(=O)CNc2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is XCTVLBKMUXOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-18-5-7-19(8-6-18)14(20)10-17-13-4-2-3-12(15)11(13)9-16/h2-4,17H,5-8,10H2,1H3.
What are the key properties of 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile?
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 276.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 43580632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).