4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H10F4N4O — CID 168657480

IUPAC4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C12H10F4N4O/c13-9-3-1-2-8(12(14,15)16)11(9)20-6-7(4-10(20)21)5-18-19-17/h1-3,7H,4-6H2
InChIKeyLSXJMAYBZMJLLW-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.51
Rot. Bonds3

About 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168657480) has the molecular formula C12H10F4N4O and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168657480
Molecular FormulaC12H10F4N4O
Molecular Weight302.23 g/mol
Exact Mass302.08
IUPAC Name4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C12H10F4N4O/c13-9-3-1-2-8(12(14,15)16)11(9)20-6-7(4-10(20)21)5-18-19-17/h1-3,7H,4-6H2
InChIKeyLSXJMAYBZMJLLW-UHFFFAOYSA-N
XLogP3.51
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.51
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-fluoro-6-methylphenyl)pyrrolidin-2-one
CID 168656942
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505232
[1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682229
1-(6-amino-2,3-difluorophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657581
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
CID 168657559
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
CID 168658410
4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168657480) is 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2c(F)cccc2C(F)(F)F)C1.
What is the InChIKey of 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is LSXJMAYBZMJLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4O/c13-9-3-1-2-8(12(14,15)16)11(9)20-6-7(4-10(20)21)5-18-19-17/h1-3,7H,4-6H2.
What are the key properties of 4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 302.23 g/mol, XLogP of 3.51, 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-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).