4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C12H12BrF3N2O2 — CID 168660614

IUPAC4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1
InChIInChI=1S/C12H12BrF3N2O2/c13-9-2-1-8(20-12(14,15)16)4-10(9)18-6-7(5-17)3-11(18)19/h1-2,4,7H,3,5-6,17H2
InChIKeyNKMTZYMFGFNFQA-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.66
Rot. Bonds3

About 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168660614) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID168660614
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1
InChIInChI=1S/C12H12BrF3N2O2/c13-9-2-1-8(20-12(14,15)16)4-10(9)18-6-7(5-17)3-11(18)19/h1-2,4,7H,3,5-6,17H2
InChIKeyNKMTZYMFGFNFQA-UHFFFAOYSA-N
XLogP2.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660478
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660569
4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168508761
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686037
4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168657688
4-amino-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168699736
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 168660614) is 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1.
What is the InChIKey of 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is NKMTZYMFGFNFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c13-9-2-1-8(20-12(14,15)16)4-10(9)18-6-7(5-17)3-11(18)19/h1-2,4,7H,3,5-6,17H2.
What are the key properties of 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 353.14 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168660614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).