(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine

C24H21F3N2O — CID 7084744

IUPAC(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C24H21F3N2O/c1-17(28-30-16-18-9-11-22(12-10-18)24(25,26)27)19-7-4-8-23(13-19)29-14-20-5-2-3-6-21(20)15-29/h2-13H,14-16H2,1H3/b28-17+
InChIKeySQNCFVGJRYHQCD-OGLMXYFKSA-N
MW410.44 g/mol
LogP6.17
Rot. Bonds5

About (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine

(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 7084744) has the molecular formula C24H21F3N2O and a molecular weight of 410.44 g/mol. Its IUPAC name is (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID7084744
Molecular FormulaC24H21F3N2O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C24H21F3N2O/c1-17(28-30-16-18-9-11-22(12-10-18)24(25,26)27)19-7-4-8-23(13-19)29-14-20-5-2-3-6-21(20)15-29/h2-13H,14-16H2,1H3/b28-17+
InChIKeySQNCFVGJRYHQCD-OGLMXYFKSA-N
XLogP6.17
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.17
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 (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 7084744) is (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1cccc(N2Cc3ccccc3C2)c1.
What is the InChIKey of (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is SQNCFVGJRYHQCD-OGLMXYFKSA-N. The full InChI is InChI=1S/C24H21F3N2O/c1-17(28-30-16-18-9-11-22(12-10-18)24(25,26)27)19-7-4-8-23(13-19)29-14-20-5-2-3-6-21(20)15-29/h2-13H,14-16H2,1H3/b28-17+.
What are the key properties of (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 410.44 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 7084744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).