methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate

C15H16BrF3N2O3 — CID 175992797

IUPACmethyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(Br)c1/N=C(\C)N1CCOCC1
InChIInChI=1S/C15H16BrF3N2O3/c1-9(21-3-5-24-6-4-21)20-13-11(14(22)23-2)7-10(8-12(13)16)15(17,18)19/h7-8H,3-6H2,1-2H3/b20-9+
InChIKeyCDIMNGKLVOYLCA-AWQFTUOYSA-N
MW409.20 g/mol
LogP3.64
Rot. Bonds2

About methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate

methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate (PubChem CID 175992797) has the molecular formula C15H16BrF3N2O3 and a molecular weight of 409.20 g/mol. Its IUPAC name is methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate
PubChem CID175992797
Molecular FormulaC15H16BrF3N2O3
Molecular Weight409.20 g/mol
Exact Mass408.03
IUPAC Namemethyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(Br)c1/N=C(\C)N1CCOCC1
InChIInChI=1S/C15H16BrF3N2O3/c1-9(21-3-5-24-6-4-21)20-13-11(14(22)23-2)7-10(8-12(13)16)15(17,18)19/h7-8H,3-6H2,1-2H3/b20-9+
InChIKeyCDIMNGKLVOYLCA-AWQFTUOYSA-N
XLogP3.64
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate (CID 175992797) is methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(Br)c1/N=C(\C)N1CCOCC1.
What is the InChIKey of methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate?
The InChIKey is CDIMNGKLVOYLCA-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O3/c1-9(21-3-5-24-6-4-21)20-13-11(14(22)23-2)7-10(8-12(13)16)15(17,18)19/h7-8H,3-6H2,1-2H3/b20-9+.
What are the key properties of methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate?
methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate has a molecular weight of 409.20 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 175992797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).