2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile

C15H16FN3O2 — CID 82016968

IUPAC2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile
SMILESCCC(C)N1C(=O)CC(Nc2ccc(F)cc2C#N)C1=O
InChIInChI=1S/C15H16FN3O2/c1-3-9(2)19-14(20)7-13(15(19)21)18-12-5-4-11(16)6-10(12)8-17/h4-6,9,13,18H,3,7H2,1-2H3
InChIKeyOVKWZNYNXMWEFL-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.04
Rot. Bonds4

About 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile

2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile (PubChem CID 82016968) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile
PubChem CID82016968
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile
SMILESCCC(C)N1C(=O)CC(Nc2ccc(F)cc2C#N)C1=O
InChIInChI=1S/C15H16FN3O2/c1-3-9(2)19-14(20)7-13(15(19)21)18-12-5-4-11(16)6-10(12)8-17/h4-6,9,13,18H,3,7H2,1-2H3
InChIKeyOVKWZNYNXMWEFL-UHFFFAOYSA-N
XLogP2.04
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.04
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

1-butan-2-yl-3-(2,5-difluoroanilino)pyrrolidine-2,5-dione
CID 43638216
1-butan-2-yl-3-(2-chloro-5-fluoroanilino)pyrrolidine-2,5-dione
CID 107528066
1-butan-2-yl-3-(2-fluoro-4-methylanilino)pyrrolidine-2,5-dione
CID 43638252
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-6-methylbenzonitrile
CID 107804189
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43636189
1-butan-2-yl-3-(3-fluoro-4-methoxyanilino)pyrrolidine-2,5-dione
CID 43638292
3-(2-bromo-6-fluoroanilino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107598669
1-butan-2-yl-3-(3-chloroanilino)pyrrolidine-2,5-dione
CID 43638142
1-butan-2-yl-3-[(5-methyl-1,2-oxazol-3-yl)amino]pyrrolidine-2,5-dione
CID 43638134
3-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43637969
1-butan-2-yl-3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidine-2,5-dione
CID 107851903
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
CID 82015893

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile (CID 82016968) is 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile is CCC(C)N1C(=O)CC(Nc2ccc(F)cc2C#N)C1=O.
What is the InChIKey of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
The InChIKey is OVKWZNYNXMWEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-3-9(2)19-14(20)7-13(15(19)21)18-12-5-4-11(16)6-10(12)8-17/h4-6,9,13,18H,3,7H2,1-2H3.
What are the key properties of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile?
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile has a molecular weight of 289.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82016968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).