2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide

C11H11ClFN3O — CID 170592998

IUPAC2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2ccc(Cl)c(F)c2)N1C(N)=O
InChIInChI=1S/C11H11ClFN3O/c12-7-2-1-6(5-8(7)13)9-3-4-10(14)16(9)11(15)17/h1-2,5,9,14H,3-4H2,(H2,15,17)/b14-10+
InChIKeyZBJADULESOFLQI-GXDHUFHOSA-N
MW255.68 g/mol
LogP2.67
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide

2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide (PubChem CID 170592998) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide
PubChem CID170592998
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2ccc(Cl)c(F)c2)N1C(N)=O
InChIInChI=1S/C11H11ClFN3O/c12-7-2-1-6(5-8(7)13)9-3-4-10(14)16(9)11(15)17/h1-2,5,9,14H,3-4H2,(H2,15,17)/b14-10+
InChIKeyZBJADULESOFLQI-GXDHUFHOSA-N
XLogP2.67
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.67
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-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide (CID 170592998) is 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide is [H]/N=C1\CCC(c2ccc(Cl)c(F)c2)N1C(N)=O.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The InChIKey is ZBJADULESOFLQI-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c12-7-2-1-6(5-8(7)13)9-3-4-10(14)16(9)11(15)17/h1-2,5,9,14H,3-4H2,(H2,15,17)/b14-10+.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide?
2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide has a molecular weight of 255.68 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 170592998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).