3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol

C20H19Br2F3N2O3 — CID 3468168

IUPAC3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
InChIInChI=1S/C20H19Br2F3N2O3/c1-2-30-17-10-14(21)18(22)13(19(17)28)11-26-15-9-12(20(23,24)25)3-4-16(15)27-5-7-29-8-6-27/h3-4,9-11,28H,2,5-8H2,1H3/b26-11+
InChIKeyJSXNQBQCFHAILE-KBKYJPHKSA-N
MW552.19 g/mol
LogP5.92
Rot. Bonds5

About 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol

3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 3468168) has the molecular formula C20H19Br2F3N2O3 and a molecular weight of 552.19 g/mol. Its IUPAC name is 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID3468168
Molecular FormulaC20H19Br2F3N2O3
Molecular Weight552.19 g/mol
Exact Mass549.97
IUPAC Name3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
InChIInChI=1S/C20H19Br2F3N2O3/c1-2-30-17-10-14(21)18(22)13(19(17)28)11-26-15-9-12(20(23,24)25)3-4-16(15)27-5-7-29-8-6-27/h3-4,9-11,28H,2,5-8H2,1H3/b26-11+
InChIKeyJSXNQBQCFHAILE-KBKYJPHKSA-N
XLogP5.92
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.19
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 3468168) is 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol is CCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O.
What is the InChIKey of 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is JSXNQBQCFHAILE-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H19Br2F3N2O3/c1-2-30-17-10-14(21)18(22)13(19(17)28)11-26-15-9-12(20(23,24)25)3-4-16(15)27-5-7-29-8-6-27/h3-4,9-11,28H,2,5-8H2,1H3/b26-11+.
What are the key properties of 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 552.19 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-ethoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3468168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).