1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one

C11H13BrFN3O — CID 168661085

IUPAC1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2c(N)cc(Br)cc2F)C1
InChIInChI=1S/C11H13BrFN3O/c12-7-2-8(13)11(9(15)3-7)16-5-6(4-14)1-10(16)17/h2-3,6H,1,4-5,14-15H2
InChIKeyFGPQQGVEQQRGGL-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.48
Rot. Bonds2

About 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one

1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one (PubChem CID 168661085) has the molecular formula C11H13BrFN3O and a molecular weight of 302.15 g/mol. Its IUPAC name is 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one
PubChem CID168661085
Molecular FormulaC11H13BrFN3O
Molecular Weight302.15 g/mol
Exact Mass301.02
IUPAC Name1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2c(N)cc(Br)cc2F)C1
InChIInChI=1S/C11H13BrFN3O/c12-7-2-8(13)11(9(15)3-7)16-5-6(4-14)1-10(16)17/h2-3,6H,1,4-5,14-15H2
InChIKeyFGPQQGVEQQRGGL-UHFFFAOYSA-N
XLogP1.48
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-1-(2,6-difluoro-4-iodophenyl)pyrrolidin-2-one
CID 168660507
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
4-(aminomethyl)-1-(3-bromo-5-methylphenyl)pyrrolidin-2-one
CID 107579655
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709708
4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727
4-(aminomethyl)-1-(3,5-dichloro-2,6-difluoro-4-pyridinyl)pyrrolidin-2-one
CID 168660467
4-(aminomethyl)-1-(3-bromo-5-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168660978
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509368
4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one
CID 82860333
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one (CID 168661085) is 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one is NCC1CC(=O)N(c2c(N)cc(Br)cc2F)C1.
What is the InChIKey of 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one?
The InChIKey is FGPQQGVEQQRGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O/c12-7-2-8(13)11(9(15)3-7)16-5-6(4-14)1-10(16)17/h2-3,6H,1,4-5,14-15H2.
What are the key properties of 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one?
1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one has a molecular weight of 302.15 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168661085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).