2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate

C15H18BrF2NO4 — CID 67112350

IUPAC2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate
SMILESO=C(OCCOCCBr)c1cc(N2CCOCC2)cc(F)c1F
InChIInChI=1S/C15H18BrF2NO4/c16-1-4-21-7-8-23-15(20)12-9-11(10-13(17)14(12)18)19-2-5-22-6-3-19/h9-10H,1-8H2
InChIKeyGJJFMHMRYLMCBM-UHFFFAOYSA-N
MW394.21 g/mol
LogP2.37
Rot. Bonds7

About 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate

2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate (PubChem CID 67112350) has the molecular formula C15H18BrF2NO4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Name2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate
PubChem CID67112350
Molecular FormulaC15H18BrF2NO4
Molecular Weight394.21 g/mol
Exact Mass393.04
IUPAC Name2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate
SMILESO=C(OCCOCCBr)c1cc(N2CCOCC2)cc(F)c1F
InChIInChI=1S/C15H18BrF2NO4/c16-1-4-21-7-8-23-15(20)12-9-11(10-13(17)14(12)18)19-2-5-22-6-3-19/h9-10H,1-8H2
InChIKeyGJJFMHMRYLMCBM-UHFFFAOYSA-N
XLogP2.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate?
The IUPAC name of 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate (CID 67112350) is 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate.
What is the SMILES notation for 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate?
The canonical SMILES for 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate is O=C(OCCOCCBr)c1cc(N2CCOCC2)cc(F)c1F.
What is the InChIKey of 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate?
The InChIKey is GJJFMHMRYLMCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO4/c16-1-4-21-7-8-23-15(20)12-9-11(10-13(17)14(12)18)19-2-5-22-6-3-19/h9-10H,1-8H2.
What are the key properties of 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate?
2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate has a molecular weight of 394.21 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)ethyl 2,3-difluoro-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 67112350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).