3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile

C15H18FN3O — CID 115615985

IUPAC3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1F)C(=O)N1CCCC1
InChIInChI=1S/C15H18FN3O/c1-11(15(20)19-6-2-3-7-19)18-10-13-5-4-12(9-17)8-14(13)16/h4-5,8,11,18H,2-3,6-7,10H2,1H3
InChIKeyCPSSOTDDPXDBSF-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.80
Rot. Bonds4

About 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 115615985) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID115615985
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1F)C(=O)N1CCCC1
InChIInChI=1S/C15H18FN3O/c1-11(15(20)19-6-2-3-7-19)18-10-13-5-4-12(9-17)8-14(13)16/h4-5,8,11,18H,2-3,6-7,10H2,1H3
InChIKeyCPSSOTDDPXDBSF-UHFFFAOYSA-N
XLogP1.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017
2-[(2,4-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62050086
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115618240
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552920
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
CID 107731003
2-[(2-chloro-4-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 106863116
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
2-[(2-fluoro-4-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 103757269
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile (CID 115615985) is 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile is CC(NCc1ccc(C#N)cc1F)C(=O)N1CCCC1.
What is the InChIKey of 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is CPSSOTDDPXDBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-11(15(20)19-6-2-3-7-19)18-10-13-5-4-12(9-17)8-14(13)16/h4-5,8,11,18H,2-3,6-7,10H2,1H3.
What are the key properties of 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 115615985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).