1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine

C21H17F4N3O2 — CID 130184473

IUPAC1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine
SMILES[H]/N=C(\COCc1ccccc1F)n1cc(-c2ccc(OC(F)(F)F)cc2)cc/c1=N\[H]
InChIInChI=1S/C21H17F4N3O2/c22-18-4-2-1-3-16(18)12-29-13-20(27)28-11-15(7-10-19(28)26)14-5-8-17(9-6-14)30-21(23,24)25/h1-11,26-27H,12-13H2/b26-19+,27-20+
InChIKeyZZRRVVMZUDBXSW-VCNVVWDHSA-N
MW419.38 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine

1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine (PubChem CID 130184473) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine
PubChem CID130184473
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine
SMILES[H]/N=C(\COCc1ccccc1F)n1cc(-c2ccc(OC(F)(F)F)cc2)cc/c1=N\[H]
InChIInChI=1S/C21H17F4N3O2/c22-18-4-2-1-3-16(18)12-29-13-20(27)28-11-15(7-10-19(28)26)14-5-8-17(9-6-14)30-21(23,24)25/h1-11,26-27H,12-13H2/b26-19+,27-20+
InChIKeyZZRRVVMZUDBXSW-VCNVVWDHSA-N
XLogP4.71
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine?
The IUPAC name of 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine (CID 130184473) is 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine is [H]/N=C(\COCc1ccccc1F)n1cc(-c2ccc(OC(F)(F)F)cc2)cc/c1=N\[H].
What is the InChIKey of 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine?
The InChIKey is ZZRRVVMZUDBXSW-VCNVVWDHSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c22-18-4-2-1-3-16(18)12-29-13-20(27)28-11-15(7-10-19(28)26)14-5-8-17(9-6-14)30-21(23,24)25/h1-11,26-27H,12-13H2/b26-19+,27-20+.
What are the key properties of 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine?
1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine has a molecular weight of 419.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methoxy]ethanimidoyl]-5-[4-(trifluoromethoxy)phenyl]pyridin-2-imine is sourced from PubChem (CID 130184473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).