(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone

C13H13Br2F2NO2 — CID 102937775

IUPAC(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone
SMILESCC1CN(C(=O)c2c(F)cc(Br)cc2F)CC(CBr)O1
InChIInChI=1S/C13H13Br2F2NO2/c1-7-5-18(6-9(4-14)20-7)13(19)12-10(16)2-8(15)3-11(12)17/h2-3,7,9H,4-6H2,1H3
InChIKeyHSXJYJURGRQPEC-UHFFFAOYSA-N
MW413.06 g/mol
LogP3.35
Rot. Bonds2

About (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone

(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone (PubChem CID 102937775) has the molecular formula C13H13Br2F2NO2 and a molecular weight of 413.06 g/mol. Its IUPAC name is (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone
PubChem CID102937775
Molecular FormulaC13H13Br2F2NO2
Molecular Weight413.06 g/mol
Exact Mass410.93
IUPAC Name(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone
SMILESCC1CN(C(=O)c2c(F)cc(Br)cc2F)CC(CBr)O1
InChIInChI=1S/C13H13Br2F2NO2/c1-7-5-18(6-9(4-14)20-7)13(19)12-10(16)2-8(15)3-11(12)17/h2-3,7,9H,4-6H2,1H3
InChIKeyHSXJYJURGRQPEC-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.06
LogP ≤ 53.35
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)-6-methylmorpholin-4-yl]-(3,5-dihydroxyphenyl)methanone
CID 107706233
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(5-bromo-2-methylphenyl)methanone
CID 102937933
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102937884
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-hydroxyphenyl)methanone
CID 102937683
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729118
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dichlorophenyl)methanone
CID 102937906
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3-chlorophenyl)methanone
CID 102937738
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2-chloro-4-methylphenyl)methanone
CID 106864094
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 102932485
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2,5-dihydroxyphenyl)methanone
CID 107726249

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone?
The IUPAC name of (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone (CID 102937775) is (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone?
The canonical SMILES for (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone is CC1CN(C(=O)c2c(F)cc(Br)cc2F)CC(CBr)O1.
What is the InChIKey of (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone?
The InChIKey is HSXJYJURGRQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F2NO2/c1-7-5-18(6-9(4-14)20-7)13(19)12-10(16)2-8(15)3-11(12)17/h2-3,7,9H,4-6H2,1H3.
What are the key properties of (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone?
(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone has a molecular weight of 413.06 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 102937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).