N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide

C18H19ClFN3O — CID 57455416

IUPACN'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccc(F)cc1
InChIInChI=1S/C18H19ClFN3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)
InChIKeyAJHLBZVGGAEJPQ-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.74
Rot. Bonds4

About N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide

N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide (PubChem CID 57455416) has the molecular formula C18H19ClFN3O and a molecular weight of 347.82 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide
PubChem CID57455416
Molecular FormulaC18H19ClFN3O
Molecular Weight347.82 g/mol
Exact Mass347.12
IUPAC NameN'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccc(F)cc1
InChIInChI=1S/C18H19ClFN3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)
InChIKeyAJHLBZVGGAEJPQ-UHFFFAOYSA-N
XLogP4.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide?
The IUPAC name of N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide (CID 57455416) is N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide is CC(C)(C)C(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccc(F)cc1.
What is the InChIKey of N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide?
The InChIKey is AJHLBZVGGAEJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23).
What are the key properties of N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide?
N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide has a molecular weight of 347.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide is sourced from PubChem (CID 57455416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).