3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile

C13H12FN3O2 — CID 107114657

IUPAC3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNC2CCC(=O)NC2=O)c1F
InChIInChI=1S/C13H12FN3O2/c14-12-8(6-15)2-1-3-9(12)7-16-10-4-5-11(18)17-13(10)19/h1-3,10,16H,4-5,7H2,(H,17,18,19)
InChIKeyDWWIEDITDHOGKH-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.59
Rot. Bonds3

About 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile

3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 107114657) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
PubChem CID107114657
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNC2CCC(=O)NC2=O)c1F
InChIInChI=1S/C13H12FN3O2/c14-12-8(6-15)2-1-3-9(12)7-16-10-4-5-11(18)17-13(10)19/h1-3,10,16H,4-5,7H2,(H,17,18,19)
InChIKeyDWWIEDITDHOGKH-UHFFFAOYSA-N
XLogP0.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-3-fluorophenyl)methylamino]piperidine-2,6-dione
CID 112652138
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methylbenzaldehyde
CID 146411159
2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile
CID 107114570
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde
CID 139483413
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
CID 107114332
3-[(3-chloro-4-fluorophenyl)methylamino]piperidine-2,6-dione
CID 81146324
3-[[(2-cyclopropyloxolan-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 103580964

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile (CID 107114657) is 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNC2CCC(=O)NC2=O)c1F.
What is the InChIKey of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is DWWIEDITDHOGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-12-8(6-15)2-1-3-9(12)7-16-10-4-5-11(18)17-13(10)19/h1-3,10,16H,4-5,7H2,(H,17,18,19).
What are the key properties of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile?
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 261.26 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).