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

C12H12FN3O — CID 168660667

IUPAC4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2CC(CN)CC2=O)cc1F
InChIInChI=1S/C12H12FN3O/c13-11-4-10(2-1-9(11)6-15)16-7-8(5-14)3-12(16)17/h1-2,4,8H,3,5,7,14H2
InChIKeyPOEVCZIMELRKBE-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.01
Rot. Bonds2

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

4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 168660667) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
PubChem CID168660667
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(N2CC(CN)CC2=O)cc1F
InChIInChI=1S/C12H12FN3O/c13-11-4-10(2-1-9(11)6-15)16-7-8(5-14)3-12(16)17/h1-2,4,8H,3,5,7,14H2
InChIKeyPOEVCZIMELRKBE-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

2-fluoro-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703363
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 168660647
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605
1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712437
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
2-fluoro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53417042
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile (CID 168660667) is 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile is N#Cc1ccc(N2CC(CN)CC2=O)cc1F.
What is the InChIKey of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is POEVCZIMELRKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-11-4-10(2-1-9(11)6-15)16-7-8(5-14)3-12(16)17/h1-2,4,8H,3,5,7,14H2.
What are the key properties of 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile?
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-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 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168660667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).