[3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine

C21H19F2N3O — CID 91424063

IUPAC[3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine
SMILES[H]/N=C(\c1cccnc1)c1nc(OCCc2ccccc2)ccc1C(C)(F)F
InChIInChI=1S/C21H19F2N3O/c1-21(22,23)17-9-10-18(27-13-11-15-6-3-2-4-7-15)26-20(17)19(24)16-8-5-12-25-14-16/h2-10,12,14,24H,11,13H2,1H3/b24-19+
InChIKeyIZOAKBJRMGXGTH-LYBHJNIJSA-N
MW367.40 g/mol
LogP4.63
Rot. Bonds7

About [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine

[3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine (PubChem CID 91424063) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine
PubChem CID91424063
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name[3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine
SMILES[H]/N=C(\c1cccnc1)c1nc(OCCc2ccccc2)ccc1C(C)(F)F
InChIInChI=1S/C21H19F2N3O/c1-21(22,23)17-9-10-18(27-13-11-15-6-3-2-4-7-15)26-20(17)19(24)16-8-5-12-25-14-16/h2-10,12,14,24H,11,13H2,1H3/b24-19+
InChIKeyIZOAKBJRMGXGTH-LYBHJNIJSA-N
XLogP4.63
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine?
The IUPAC name of [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine (CID 91424063) is [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine.
What is the SMILES notation for [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine?
The canonical SMILES for [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine is [H]/N=C(\c1cccnc1)c1nc(OCCc2ccccc2)ccc1C(C)(F)F.
What is the InChIKey of [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine?
The InChIKey is IZOAKBJRMGXGTH-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-21(22,23)17-9-10-18(27-13-11-15-6-3-2-4-7-15)26-20(17)19(24)16-8-5-12-25-14-16/h2-10,12,14,24H,11,13H2,1H3/b24-19+.
What are the key properties of [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine?
[3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine has a molecular weight of 367.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-6-(2-phenylethoxy)-2-pyridinyl]-pyridin-3-ylmethanimine is sourced from PubChem (CID 91424063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).