2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide

C12H13F2N3O — CID 170592976

IUPAC2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2c(F)cc(C)cc2F)N1C(N)=O
InChIInChI=1S/C12H13F2N3O/c1-6-4-7(13)11(8(14)5-6)9-2-3-10(15)17(9)12(16)18/h4-5,9,15H,2-3H2,1H3,(H2,16,18)/b15-10+
InChIKeyFIJBLRMVVGDGGE-XNTDXEJSSA-N
MW253.25 g/mol
LogP2.47
Rot. Bonds1

About 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide

2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide (PubChem CID 170592976) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide
PubChem CID170592976
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2c(F)cc(C)cc2F)N1C(N)=O
InChIInChI=1S/C12H13F2N3O/c1-6-4-7(13)11(8(14)5-6)9-2-3-10(15)17(9)12(16)18/h4-5,9,15H,2-3H2,1H3,(H2,16,18)/b15-10+
InChIKeyFIJBLRMVVGDGGE-XNTDXEJSSA-N
XLogP2.47
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide?
The IUPAC name of 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide (CID 170592976) is 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide?
The canonical SMILES for 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide is [H]/N=C1\CCC(c2c(F)cc(C)cc2F)N1C(N)=O.
What is the InChIKey of 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide?
The InChIKey is FIJBLRMVVGDGGE-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-6-4-7(13)11(8(14)5-6)9-2-3-10(15)17(9)12(16)18/h4-5,9,15H,2-3H2,1H3,(H2,16,18)/b15-10+.
What are the key properties of 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide?
2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide has a molecular weight of 253.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-methylphenyl)-5-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 170592976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).