(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine

C18H12F9NO — CID 59021166

IUPAC(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F9NO/c1-10(28-29-9-11-2-4-12(5-3-11)16(19,20)21)14-7-6-13(17(22,23)24)8-15(14)18(25,26)27/h2-8H,9H2,1H3/b28-10+
InChIKeyLYYXMEWDOUWFCJ-ORBVJSQLSA-N
MW429.28 g/mol
LogP6.68
Rot. Bonds4

About (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine

(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 59021166) has the molecular formula C18H12F9NO and a molecular weight of 429.28 g/mol. Its IUPAC name is (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID59021166
Molecular FormulaC18H12F9NO
Molecular Weight429.28 g/mol
Exact Mass429.08
IUPAC Name(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F9NO/c1-10(28-29-9-11-2-4-12(5-3-11)16(19,20)21)14-7-6-13(17(22,23)24)8-15(14)18(25,26)27/h2-8H,9H2,1H3/b28-10+
InChIKeyLYYXMEWDOUWFCJ-ORBVJSQLSA-N
XLogP6.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 59021166) is (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is LYYXMEWDOUWFCJ-ORBVJSQLSA-N. The full InChI is InChI=1S/C18H12F9NO/c1-10(28-29-9-11-2-4-12(5-3-11)16(19,20)21)14-7-6-13(17(22,23)24)8-15(14)18(25,26)27/h2-8H,9H2,1H3/b28-10+.
What are the key properties of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 429.28 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 59021166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).