methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate

C13H13BrFNO4 — CID 114559739

IUPACmethyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H13BrFNO4/c1-19-13(18)10-7-20-6-5-16(10)12(17)11-8(14)3-2-4-9(11)15/h2-4,10H,5-7H2,1H3
InChIKeyZDLJBTJEOCEGNT-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.60
Rot. Bonds2

About methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate

methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate (PubChem CID 114559739) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate
PubChem CID114559739
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Namemethyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H13BrFNO4/c1-19-13(18)10-7-20-6-5-16(10)12(17)11-8(14)3-2-4-9(11)15/h2-4,10H,5-7H2,1H3
InChIKeyZDLJBTJEOCEGNT-UHFFFAOYSA-N
XLogP1.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate (CID 114559739) is methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1c(F)cccc1Br.
What is the InChIKey of methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate?
The InChIKey is ZDLJBTJEOCEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c1-19-13(18)10-7-20-6-5-16(10)12(17)11-8(14)3-2-4-9(11)15/h2-4,10H,5-7H2,1H3.
What are the key properties of methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate?
methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 114559739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).