4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C13H13F3N4O — CID 168656677

IUPAC4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-8-2-3-10(5-11(8)13(14,15)16)20-7-9(4-12(20)21)6-18-19-17/h2-3,5,9H,4,6-7H2,1H3
InChIKeyLJNHTOGFQKJQGQ-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.68
Rot. Bonds3

About 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168656677) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168656677
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-8-2-3-10(5-11(8)13(14,15)16)20-7-9(4-12(20)21)6-18-19-17/h2-3,5,9H,4,6-7H2,1H3
InChIKeyLJNHTOGFQKJQGQ-UHFFFAOYSA-N
XLogP3.68
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023
4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168657480
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168656790
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168656677) is 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is LJNHTOGFQKJQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-8-2-3-10(5-11(8)13(14,15)16)20-7-9(4-12(20)21)6-18-19-17/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 298.27 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168656677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).