N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate

C18H12F3N3O — CID 167653154

IUPACN-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3N3O/c19-18(20,21)16-8-6-13(7-9-16)14-4-3-5-15(12-14)17(25)23-24-11-2-1-10-22-24/h1-12H
InChIKeyQWHILDPIRNDZDW-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.63
Rot. Bonds3

About N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate

N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 167653154) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate.

Molecular Properties

Compound NameN-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate
PubChem CID167653154
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC NameN-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H12F3N3O/c19-18(20,21)16-8-6-13(7-9-16)14-4-3-5-15(12-14)17(25)23-24-11-2-1-10-22-24/h1-12H
InChIKeyQWHILDPIRNDZDW-UHFFFAOYSA-N
XLogP2.63
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
The IUPAC name of N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate (CID 167653154) is N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate.
What is the SMILES notation for N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
The canonical SMILES for N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate is [O-]C(=N[n+]1ccccn1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
The InChIKey is QWHILDPIRNDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c19-18(20,21)16-8-6-13(7-9-16)14-4-3-5-15(12-14)17(25)23-24-11-2-1-10-22-24/h1-12H.
What are the key properties of N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate has a molecular weight of 343.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 167653154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).