(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone

C13H14Br2FNO2 — CID 81211578

IUPAC(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CBr)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H14Br2FNO2/c1-8-7-19-10(5-14)6-17(8)13(18)11-4-9(15)2-3-12(11)16/h2-4,8,10H,5-7H2,1H3
InChIKeyMHLJOWDXSSJDGL-UHFFFAOYSA-N
MW395.07 g/mol
LogP3.21
Rot. Bonds2

About (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone

(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81211578) has the molecular formula C13H14Br2FNO2 and a molecular weight of 395.07 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81211578
Molecular FormulaC13H14Br2FNO2
Molecular Weight395.07 g/mol
Exact Mass392.94
IUPAC Name(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CBr)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H14Br2FNO2/c1-8-7-19-10(5-14)6-17(8)13(18)11-4-9(15)2-3-12(11)16/h2-4,8,10H,5-7H2,1H3
InChIKeyMHLJOWDXSSJDGL-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
CID 81214135
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
(4-bromo-2-methylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208453
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
CID 81211499
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81212071
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-methyl-5-nitrophenyl)methanone
CID 81213800
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81211640
(2-amino-4,5-difluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81205548
[4-(dimethylamino)-2-fluorophenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 75436702

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone (CID 81211578) is (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CBr)CN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is MHLJOWDXSSJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FNO2/c1-8-7-19-10(5-14)6-17(8)13(18)11-4-9(15)2-3-12(11)16/h2-4,8,10H,5-7H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone?
(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 395.07 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81211578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).