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

C12H11F3N4O — CID 168658142

IUPAC4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)9-3-1-2-4-10(9)19-7-8(5-11(19)20)6-17-18-16/h1-4,8H,5-7H2
InChIKeyLANHGUVMVPBSJB-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.37
Rot. Bonds3

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

4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168658142) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168658142
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)9-3-1-2-4-10(9)19-7-8(5-11(19)20)6-17-18-16/h1-4,8H,5-7H2
InChIKeyLANHGUVMVPBSJB-UHFFFAOYSA-N
XLogP3.37
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.37
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-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168657480
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 168656468
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146
4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656259
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
4-(azidomethyl)-1-[2-(2-fluoroethoxy)phenyl]pyrrolidin-2-one
CID 168658012
4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168656790

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168658142) is 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is LANHGUVMVPBSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c13-12(14,15)9-3-1-2-4-10(9)19-7-8(5-11(19)20)6-17-18-16/h1-4,8H,5-7H2.
What are the key properties of 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 284.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168658142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).