2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine

C13H16BrClFNO — CID 102936858

IUPAC2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine
SMILESCC1CN(Cc2ccc(F)cc2Cl)CC(CBr)O1
InChIInChI=1S/C13H16BrClFNO/c1-9-6-17(8-12(5-14)18-9)7-10-2-3-11(16)4-13(10)15/h2-4,9,12H,5-8H2,1H3
InChIKeyHJUOQQFREMUDIE-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.46
Rot. Bonds3

About 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine

2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine (PubChem CID 102936858) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine
PubChem CID102936858
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC Name2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine
SMILESCC1CN(Cc2ccc(F)cc2Cl)CC(CBr)O1
InChIInChI=1S/C13H16BrClFNO/c1-9-6-17(8-12(5-14)18-9)7-10-2-3-11(16)4-13(10)15/h2-4,9,12H,5-8H2,1H3
InChIKeyHJUOQQFREMUDIE-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine (CID 102936858) is 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine is CC1CN(Cc2ccc(F)cc2Cl)CC(CBr)O1.
What is the InChIKey of 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine?
The InChIKey is HJUOQQFREMUDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-9-6-17(8-12(5-14)18-9)7-10-2-3-11(16)4-13(10)15/h2-4,9,12H,5-8H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine?
2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine has a molecular weight of 336.63 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-6-methylmorpholine is sourced from PubChem (CID 102936858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).