[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate

C14H14BrCl3N2O4 — CID 4620724

IUPAC[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate
SMILESO=C(OC(NC(=O)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrCl3N2O4/c15-10-3-1-9(2-4-10)11(21)24-12(14(16,17)18)19-13(22)20-5-7-23-8-6-20/h1-4,12H,5-8H2,(H,19,22)
InChIKeyBZOOIJBMFJBPFE-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.34
Rot. Bonds3

About [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate

[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate (PubChem CID 4620724) has the molecular formula C14H14BrCl3N2O4 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate
PubChem CID4620724
Molecular FormulaC14H14BrCl3N2O4
Molecular Weight460.54 g/mol
Exact Mass457.92
IUPAC Name[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate
SMILESO=C(OC(NC(=O)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrCl3N2O4/c15-10-3-1-9(2-4-10)11(21)24-12(14(16,17)18)19-13(22)20-5-7-23-8-6-20/h1-4,12H,5-8H2,(H,19,22)
InChIKeyBZOOIJBMFJBPFE-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate?
The IUPAC name of [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate (CID 4620724) is [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate.
What is the SMILES notation for [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate?
The canonical SMILES for [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate is O=C(OC(NC(=O)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate?
The InChIKey is BZOOIJBMFJBPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl3N2O4/c15-10-3-1-9(2-4-10)11(21)24-12(14(16,17)18)19-13(22)20-5-7-23-8-6-20/h1-4,12H,5-8H2,(H,19,22).
What are the key properties of [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate?
[2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate has a molecular weight of 460.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-(morpholine-4-carbonylamino)ethyl] 4-bromobenzoate is sourced from PubChem (CID 4620724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).