N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide

C13H6ClF6N3O — CID 156904631

IUPACN-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide
SMILESO=C(Nc1cnnc(Cl)c1)c1ccc(C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C13H6ClF6N3O/c14-10-4-7(5-21-23-10)22-11(24)8-2-1-6(3-9(8)15)12(16,17)13(18,19)20/h1-5H,(H,22,23,24)
InChIKeyNSMAEEQQKXGUDI-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.18
Rot. Bonds3

About N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide

N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide (PubChem CID 156904631) has the molecular formula C13H6ClF6N3O and a molecular weight of 369.65 g/mol. Its IUPAC name is N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide
PubChem CID156904631
Molecular FormulaC13H6ClF6N3O
Molecular Weight369.65 g/mol
Exact Mass369.01
IUPAC NameN-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide
SMILESO=C(Nc1cnnc(Cl)c1)c1ccc(C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C13H6ClF6N3O/c14-10-4-7(5-21-23-10)22-11(24)8-2-1-6(3-9(8)15)12(16,17)13(18,19)20/h1-5H,(H,22,23,24)
InChIKeyNSMAEEQQKXGUDI-UHFFFAOYSA-N
XLogP4.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
The IUPAC name of N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide (CID 156904631) is N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide.
What is the SMILES notation for N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
The canonical SMILES for N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide is O=C(Nc1cnnc(Cl)c1)c1ccc(C(F)(F)C(F)(F)F)cc1F.
What is the InChIKey of N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
The InChIKey is NSMAEEQQKXGUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF6N3O/c14-10-4-7(5-21-23-10)22-11(24)8-2-1-6(3-9(8)15)12(16,17)13(18,19)20/h1-5H,(H,22,23,24).
What are the key properties of N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide?
N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide has a molecular weight of 369.65 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyridazin-4-yl)-2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzamide is sourced from PubChem (CID 156904631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).