methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate

C13H13BrFNO4 — CID 115670089

IUPACmethyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H13BrFNO4/c1-19-13(18)11-7-20-5-4-16(11)12(17)9-6-8(15)2-3-10(9)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyKQQHDONGJVWPTN-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.60
Rot. Bonds2

About methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate

methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate (PubChem CID 115670089) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
PubChem CID115670089
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Namemethyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H13BrFNO4/c1-19-13(18)11-7-20-5-4-16(11)12(17)9-6-8(15)2-3-10(9)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyKQQHDONGJVWPTN-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-5-fluorobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate (CID 115670089) is methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1cc(F)ccc1Br.
What is the InChIKey of methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
The InChIKey is KQQHDONGJVWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c1-19-13(18)11-7-20-5-4-16(11)12(17)9-6-8(15)2-3-10(9)14/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate?
methyl 4-(2-bromo-5-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-5-fluorobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 115670089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).