2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile

C12H12FN3O — CID 168660605

IUPAC2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1N1CC(CN)CC1=O
InChIInChI=1S/C12H12FN3O/c13-10-2-1-9(6-15)11(4-10)16-7-8(5-14)3-12(16)17/h1-2,4,8H,3,5,7,14H2
InChIKeyAIBJRFNMZMFJTC-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.01
Rot. Bonds2

About 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (PubChem CID 168660605) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
PubChem CID168660605
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1N1CC(CN)CC1=O
InChIInChI=1S/C12H12FN3O/c13-10-2-1-9(6-15)11(4-10)16-7-8(5-14)3-12(16)17/h1-2,4,8H,3,5,7,14H2
InChIKeyAIBJRFNMZMFJTC-UHFFFAOYSA-N
XLogP1.01
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168659436
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168660629
4-(aminomethyl)-1-(5-fluoro-2-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 168659169
4-(aminomethyl)-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168659342
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 168660647
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (CID 168660605) is 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1N1CC(CN)CC1=O.
What is the InChIKey of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The InChIKey is AIBJRFNMZMFJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-10-2-1-9(6-15)11(4-10)16-7-8(5-14)3-12(16)17/h1-2,4,8H,3,5,7,14H2.
What are the key properties of 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile has a molecular weight of 233.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 168660605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).