(E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine

C21H22F6N4O3 — CID 88584079

IUPAC(E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine
SMILESCO/N=C(\C)c1cccc(CCCO/N=C(\C)c2cc(C(F)(F)F)cc(OCC(F)(F)F)n2)n1
InChIInChI=1S/C21H22F6N4O3/c1-13(30-32-3)17-8-4-6-16(28-17)7-5-9-34-31-14(2)18-10-15(21(25,26)27)11-19(29-18)33-12-20(22,23)24/h4,6,8,10-11H,5,7,9,12H2,1-3H3/b30-13+,31-14+
InChIKeyKKLFBCAFJSESAC-HNZHSOEWSA-N
MW492.42 g/mol
LogP5.18
Rot. Bonds10

About (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine

(E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine (PubChem CID 88584079) has the molecular formula C21H22F6N4O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine
PubChem CID88584079
Molecular FormulaC21H22F6N4O3
Molecular Weight492.42 g/mol
Exact Mass492.16
IUPAC Name(E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine
SMILESCO/N=C(\C)c1cccc(CCCO/N=C(\C)c2cc(C(F)(F)F)cc(OCC(F)(F)F)n2)n1
InChIInChI=1S/C21H22F6N4O3/c1-13(30-32-3)17-8-4-6-16(28-17)7-5-9-34-31-14(2)18-10-15(21(25,26)27)11-19(29-18)33-12-20(22,23)24/h4,6,8,10-11H,5,7,9,12H2,1-3H3/b30-13+,31-14+
InChIKeyKKLFBCAFJSESAC-HNZHSOEWSA-N
XLogP5.18
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine?
The IUPAC name of (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine (CID 88584079) is (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine.
What is the SMILES notation for (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine?
The canonical SMILES for (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine is CO/N=C(\C)c1cccc(CCCO/N=C(\C)c2cc(C(F)(F)F)cc(OCC(F)(F)F)n2)n1.
What is the InChIKey of (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine?
The InChIKey is KKLFBCAFJSESAC-HNZHSOEWSA-N. The full InChI is InChI=1S/C21H22F6N4O3/c1-13(30-32-3)17-8-4-6-16(28-17)7-5-9-34-31-14(2)18-10-15(21(25,26)27)11-19(29-18)33-12-20(22,23)24/h4,6,8,10-11H,5,7,9,12H2,1-3H3/b30-13+,31-14+.
What are the key properties of (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine?
(E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine has a molecular weight of 492.42 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[6-[3-[(E)-1-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethylideneamino]oxypropyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 88584079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).