3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile

C15H17FN2O — CID 104511806

IUPAC3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCCC1CC(=O)N(Cc2ccc(C#N)cc2F)C1
InChIInChI=1S/C15H17FN2O/c1-2-3-12-7-15(19)18(9-12)10-13-5-4-11(8-17)6-14(13)16/h4-6,12H,2-3,7,9-10H2,1H3
InChIKeyGXNRFWHQPCZSJH-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.85
Rot. Bonds4

About 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile

3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 104511806) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID104511806
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCCC1CC(=O)N(Cc2ccc(C#N)cc2F)C1
InChIInChI=1S/C15H17FN2O/c1-2-3-12-7-15(19)18(9-12)10-13-5-4-11(8-17)6-14(13)16/h4-6,12H,2-3,7,9-10H2,1H3
InChIKeyGXNRFWHQPCZSJH-UHFFFAOYSA-N
XLogP2.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439
1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512526
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512489
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
CID 63373055
5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile
CID 71113075
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
CID 104512444
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
1-[[2-(ethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-2-one
CID 104512683

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile (CID 104511806) is 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile is CCCC1CC(=O)N(Cc2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is GXNRFWHQPCZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-2-3-12-7-15(19)18(9-12)10-13-5-4-11(8-17)6-14(13)16/h4-6,12H,2-3,7,9-10H2,1H3.
What are the key properties of 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 260.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 104511806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).