2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine

C12H15BrFNO3S — CID 81211272

IUPAC2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H15BrFNO3S/c1-9-8-18-10(6-13)7-15(9)19(16,17)12-5-3-2-4-11(12)14/h2-5,9-10H,6-8H2,1H3
InChIKeyXTIIFMWLUOHROC-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.00
Rot. Bonds3

About 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine

2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine (PubChem CID 81211272) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine
PubChem CID81211272
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H15BrFNO3S/c1-9-8-18-10(6-13)7-15(9)19(16,17)12-5-3-2-4-11(12)14/h2-5,9-10H,6-8H2,1H3
InChIKeyXTIIFMWLUOHROC-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-(4-fluorophenyl)sulfonyl-5-methylmorpholine
CID 81212012
2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
CID 81211764
2-(bromomethyl)-4-(2,5-dibromophenyl)sulfonyl-5-methylmorpholine
CID 81211936
2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
CID 81212099
[4-(2,5-difluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanamine
CID 81218450
2-benzyl-5-methyl-4-(2-methylphenyl)sulfonylmorpholine
CID 110644108
[4-(3-chloro-2-fluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219427
2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
CID 81211437
[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
2-(2-benzyl-5-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 110644115
4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 115589516
4-(benzenesulfonyl)-2-benzyl-5-methylmorpholine
CID 110644067

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine (CID 81211272) is 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine is CC1COC(CBr)CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine?
The InChIKey is XTIIFMWLUOHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-9-8-18-10(6-13)7-15(9)19(16,17)12-5-3-2-4-11(12)14/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine?
2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine has a molecular weight of 352.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(2-fluorophenyl)sulfonyl-5-methylmorpholine is sourced from PubChem (CID 81211272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).