3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide

C15H17ClFN3O — CID 134600485

IUPAC3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide
SMILES[H]/N=C/CC(NC(=O)C(C)(C)CCl)c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,9-16)14(21)20-13(3-4-18)11-5-10(8-19)6-12(17)7-11/h4-7,13,18H,3,9H2,1-2H3,(H,20,21)/b18-4+
InChIKeyJSBBRNABRARNRU-JJPRUIFNSA-N
MW309.77 g/mol
LogP3.16
Rot. Bonds6

About 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide

3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide (PubChem CID 134600485) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide
PubChem CID134600485
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide
SMILES[H]/N=C/CC(NC(=O)C(C)(C)CCl)c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,9-16)14(21)20-13(3-4-18)11-5-10(8-19)6-12(17)7-11/h4-7,13,18H,3,9H2,1-2H3,(H,20,21)/b18-4+
InChIKeyJSBBRNABRARNRU-JJPRUIFNSA-N
XLogP3.16
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide (CID 134600485) is 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide is [H]/N=C/CC(NC(=O)C(C)(C)CCl)c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide?
The InChIKey is JSBBRNABRARNRU-JJPRUIFNSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-15(2,9-16)14(21)20-13(3-4-18)11-5-10(8-19)6-12(17)7-11/h4-7,13,18H,3,9H2,1-2H3,(H,20,21)/b18-4+.
What are the key properties of 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide?
3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide has a molecular weight of 309.77 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134600485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).