(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine

C18H14F7NO2 — CID 12011161

IUPAC(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
SMILESCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H14F7NO2/c1-27-26-16(12-2-4-15(19)5-3-12)10-28-9-11-6-13(17(20,21)22)8-14(7-11)18(23,24)25/h2-8H,9-10H2,1H3/b26-16+
InChIKeyFMRWYKKXPMEIHO-WGOQTCKBSA-N
MW409.30 g/mol
LogP5.43
Rot. Bonds6

About (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine

(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine (PubChem CID 12011161) has the molecular formula C18H14F7NO2 and a molecular weight of 409.30 g/mol. Its IUPAC name is (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
PubChem CID12011161
Molecular FormulaC18H14F7NO2
Molecular Weight409.30 g/mol
Exact Mass409.09
IUPAC Name(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
SMILESCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H14F7NO2/c1-27-26-16(12-2-4-15(19)5-3-12)10-28-9-11-6-13(17(20,21)22)8-14(7-11)18(23,24)25/h2-8H,9-10H2,1H3/b26-16+
InChIKeyFMRWYKKXPMEIHO-WGOQTCKBSA-N
XLogP5.43
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
The IUPAC name of (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine (CID 12011161) is (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine.
What is the SMILES notation for (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
The canonical SMILES for (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine is CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
The InChIKey is FMRWYKKXPMEIHO-WGOQTCKBSA-N. The full InChI is InChI=1S/C18H14F7NO2/c1-27-26-16(12-2-4-15(19)5-3-12)10-28-9-11-6-13(17(20,21)22)8-14(7-11)18(23,24)25/h2-8H,9-10H2,1H3/b26-16+.
What are the key properties of (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine?
(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine has a molecular weight of 409.30 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine is sourced from PubChem (CID 12011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).