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

C18H12F3N3O — CID 166006297

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

(1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 166006297) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate
PubChem CID166006297
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name(1Z)-N-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 (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
The IUPAC name of (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate (CID 166006297) is (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate.
What is the SMILES notation for (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
The canonical SMILES for (1Z)-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 (1Z)-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 (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate?
(1Z)-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 (1Z)-N-pyridazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 166006297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).