5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one

C12H14BrFN2O — CID 79710636

IUPAC5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2cc(F)cc(Br)c2)N1
InChIInChI=1S/C12H14BrFN2O/c13-9-3-8(4-10(14)5-9)6-15-7-11-1-2-12(17)16-11/h3-5,11,15H,1-2,6-7H2,(H,16,17)
InChIKeyKRVNIVJFKVQFSK-UHFFFAOYSA-N
MW301.16 g/mol
LogP1.96
Rot. Bonds4

About 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one

5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 79710636) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one
PubChem CID79710636
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2cc(F)cc(Br)c2)N1
InChIInChI=1S/C12H14BrFN2O/c13-9-3-8(4-10(14)5-9)6-15-7-11-1-2-12(17)16-11/h3-5,11,15H,1-2,6-7H2,(H,16,17)
InChIKeyKRVNIVJFKVQFSK-UHFFFAOYSA-N
XLogP1.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[[2-bromo-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 155511022
(2S)-N-[(2-bromo-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67458149
(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458668
(2S)-N-[(2-bromophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460094
5-(4-Bromophenyl)pyrrolidin-2-one
CID 12056595
N-(3-bromobenzyl)-N'-[2-(pyrrolidin-1-yl)ethyl]butanediamide
CID 3886660
N-(3-bromobenzyl)-N'-[2-(pyrrolidin-1-yl)ethyl]pentanediamide
CID 5238066
N-[(5-bromo-2-fluorophenyl)methyl]-2-methylpropanamide
CID 45875403
1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109677
1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109687
N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
CID 47208514
N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-ethylpropanamide
CID 53519517

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one (CID 79710636) is 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one is O=C1CCC(CNCc2cc(F)cc(Br)c2)N1.
What is the InChIKey of 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is KRVNIVJFKVQFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-9-3-8(4-10(14)5-9)6-15-7-11-1-2-12(17)16-11/h3-5,11,15H,1-2,6-7H2,(H,16,17).
What are the key properties of 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one?
5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 301.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromo-5-fluorophenyl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 79710636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).