N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine

C18H13ClFN3O — CID 87452090

IUPACN-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine
SMILES[O-][n+]1ccc(/C(Cc2ccc(F)cc2)=N/c2cccnc2Cl)cc1
InChIInChI=1S/C18H13ClFN3O/c19-18-16(2-1-9-21-18)22-17(14-7-10-23(24)11-8-14)12-13-3-5-15(20)6-4-13/h1-11H,12H2/b22-17+
InChIKeyNLXOWCROPNNNKR-OQKWZONESA-N
MW341.77 g/mol
LogP3.87
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine

N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine (PubChem CID 87452090) has the molecular formula C18H13ClFN3O and a molecular weight of 341.77 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine
PubChem CID87452090
Molecular FormulaC18H13ClFN3O
Molecular Weight341.77 g/mol
Exact Mass341.07
IUPAC NameN-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine
SMILES[O-][n+]1ccc(/C(Cc2ccc(F)cc2)=N/c2cccnc2Cl)cc1
InChIInChI=1S/C18H13ClFN3O/c19-18-16(2-1-9-21-18)22-17(14-7-10-23(24)11-8-14)12-13-3-5-15(20)6-4-13/h1-11H,12H2/b22-17+
InChIKeyNLXOWCROPNNNKR-OQKWZONESA-N
XLogP3.87
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine (CID 87452090) is N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine is [O-][n+]1ccc(/C(Cc2ccc(F)cc2)=N/c2cccnc2Cl)cc1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine?
The InChIKey is NLXOWCROPNNNKR-OQKWZONESA-N. The full InChI is InChI=1S/C18H13ClFN3O/c19-18-16(2-1-9-21-18)22-17(14-7-10-23(24)11-8-14)12-13-3-5-15(20)6-4-13/h1-11H,12H2/b22-17+.
What are the key properties of N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine?
N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine has a molecular weight of 341.77 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine is sourced from PubChem (CID 87452090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).