N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate

C19H13F4N3O2 — CID 167706291

IUPACN-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C19H13F4N3O2/c20-18(21)19(22,23)28-16-9-7-14(8-10-16)13-3-5-15(6-4-13)17(27)25-26-12-2-1-11-24-26/h1-12,18H
InChIKeyZDNNMUROTJRFRA-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.84
Rot. Bonds6

About N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate

N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate (PubChem CID 167706291) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate.

Molecular Properties

Compound NameN-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
PubChem CID167706291
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC NameN-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C19H13F4N3O2/c20-18(21)19(22,23)28-16-9-7-14(8-10-16)13-3-5-15(6-4-13)17(27)25-26-12-2-1-11-24-26/h1-12,18H
InChIKeyZDNNMUROTJRFRA-UHFFFAOYSA-N
XLogP2.84
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-pyridin-1-ium-1-yl-4-[4-(trifluoromethoxy)phenoxy]benzenecarboximidate
CID 167534927
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate
CID 156761563
(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
CID 166006163
N-pyrazin-1-ium-1-yl-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboximidate
CID 167617746
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854
4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
CID 28946954
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
1-iodo-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 26985388
2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008869
4-methyl-2-[6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]pyrimidine
CID 139724258
pyridine;4-[4-(trifluoromethoxy)phenyl]benzamide
CID 155075156

Frequently Asked Questions

What is the IUPAC name of N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
The IUPAC name of N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate (CID 167706291) is N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate.
What is the SMILES notation for N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
The canonical SMILES for N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate is [O-]C(=N[n+]1ccccn1)c1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
The InChIKey is ZDNNMUROTJRFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c20-18(21)19(22,23)28-16-9-7-14(8-10-16)13-3-5-15(6-4-13)17(27)25-26-12-2-1-11-24-26/h1-12,18H.
What are the key properties of N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate has a molecular weight of 391.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate is sourced from PubChem (CID 167706291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).