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

C19H17Br2F3N2O3 — CID 3468169

IUPAC3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
InChIInChI=1S/C19H17Br2F3N2O3/c1-28-16-9-13(20)17(21)12(18(16)27)10-25-14-8-11(19(22,23)24)2-3-15(14)26-4-6-29-7-5-26/h2-3,8-10,27H,4-7H2,1H3/b25-10+
InChIKeyLDZJKEXLKKPSOD-KIBLKLHPSA-N
MW538.16 g/mol
LogP5.53
Rot. Bonds4

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

3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 3468169) has the molecular formula C19H17Br2F3N2O3 and a molecular weight of 538.16 g/mol. Its IUPAC name is 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID3468169
Molecular FormulaC19H17Br2F3N2O3
Molecular Weight538.16 g/mol
Exact Mass535.96
IUPAC Name3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
InChIInChI=1S/C19H17Br2F3N2O3/c1-28-16-9-13(20)17(21)12(18(16)27)10-25-14-8-11(19(22,23)24)2-3-15(14)26-4-6-29-7-5-26/h2-3,8-10,27H,4-7H2,1H3/b25-10+
InChIKeyLDZJKEXLKKPSOD-KIBLKLHPSA-N
XLogP5.53
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.16
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 3468169) is 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol is COc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O.
What is the InChIKey of 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is LDZJKEXLKKPSOD-KIBLKLHPSA-N. The full InChI is InChI=1S/C19H17Br2F3N2O3/c1-28-16-9-13(20)17(21)12(18(16)27)10-25-14-8-11(19(22,23)24)2-3-15(14)26-4-6-29-7-5-26/h2-3,8-10,27H,4-7H2,1H3/b25-10+.
What are the key properties of 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 538.16 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-methoxy-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3468169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).