4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine

C13H16BrClFNO — CID 102936753

IUPAC4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
SMILESCC1CN(Cc2cc(Br)ccc2F)CC(CCl)O1
InChIInChI=1S/C13H16BrClFNO/c1-9-6-17(8-12(5-15)18-9)7-10-4-11(14)2-3-13(10)16/h2-4,9,12H,5-8H2,1H3
InChIKeyIMXCXBSFSSLAQQ-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.42
Rot. Bonds3

About 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine

4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine (PubChem CID 102936753) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
PubChem CID102936753
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
SMILESCC1CN(Cc2cc(Br)ccc2F)CC(CCl)O1
InChIInChI=1S/C13H16BrClFNO/c1-9-6-17(8-12(5-15)18-9)7-10-4-11(14)2-3-13(10)16/h2-4,9,12H,5-8H2,1H3
InChIKeyIMXCXBSFSSLAQQ-UHFFFAOYSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine (CID 102936753) is 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine is CC1CN(Cc2cc(Br)ccc2F)CC(CCl)O1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
The InChIKey is IMXCXBSFSSLAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-9-6-17(8-12(5-15)18-9)7-10-4-11(14)2-3-13(10)16/h2-4,9,12H,5-8H2,1H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine?
4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine has a molecular weight of 336.63 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine is sourced from PubChem (CID 102936753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).