2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile

C14H14FN3O2 — CID 107880293

IUPAC2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
SMILESCN1C(=O)CCC(NCc2ccc(F)c(C#N)c2)C1=O
InChIInChI=1S/C14H14FN3O2/c1-18-13(19)5-4-12(14(18)20)17-8-9-2-3-11(15)10(6-9)7-16/h2-3,6,12,17H,4-5,8H2,1H3
InChIKeyCTGISSSCIYPNMS-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.93
Rot. Bonds3

About 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile

2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile (PubChem CID 107880293) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
PubChem CID107880293
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
SMILESCN1C(=O)CCC(NCc2ccc(F)c(C#N)c2)C1=O
InChIInChI=1S/C14H14FN3O2/c1-18-13(19)5-4-12(14(18)20)17-8-9-2-3-11(15)10(6-9)7-16/h2-3,6,12,17H,4-5,8H2,1H3
InChIKeyCTGISSSCIYPNMS-UHFFFAOYSA-N
XLogP0.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
CID 107904466
3-[[4-(difluoromethyl)phenyl]methylamino]-1-methylpiperidine-2,6-dione
CID 115524066
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 103859971
2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
CID 107880140
2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987639
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144
5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile
CID 128965295
2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 99610411
3-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
CID 104791896
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile (CID 107880293) is 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile is CN1C(=O)CCC(NCc2ccc(F)c(C#N)c2)C1=O.
What is the InChIKey of 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is CTGISSSCIYPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-18-13(19)5-4-12(14(18)20)17-8-9-2-3-11(15)10(6-9)7-16/h2-3,6,12,17H,4-5,8H2,1H3.
What are the key properties of 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile?
2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile has a molecular weight of 275.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).