6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine

C13H17BrFNO3S — CID 114781838

IUPAC6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)c2cccc(F)c2)CC(CBr)O1
InChIInChI=1S/C13H17BrFNO3S/c1-13(2)9-16(8-11(7-14)19-13)20(17,18)12-5-3-4-10(15)6-12/h3-6,11H,7-9H2,1-2H3
InChIKeyBFSHRBNNZCDZCK-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.39
Rot. Bonds3

About 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine

6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine (PubChem CID 114781838) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine.

Molecular Properties

Compound Name6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine
PubChem CID114781838
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)c2cccc(F)c2)CC(CBr)O1
InChIInChI=1S/C13H17BrFNO3S/c1-13(2)9-16(8-11(7-14)19-13)20(17,18)12-5-3-4-10(15)6-12/h3-6,11H,7-9H2,1-2H3
InChIKeyBFSHRBNNZCDZCK-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.39
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

6-(chloromethyl)-4-(3-chlorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781786
6-(bromomethyl)-4-(5-bromothiophen-2-yl)sulfonyl-2,2-dimethylmorpholine
CID 114781871
6-(bromomethyl)-2,2-dimethyl-4-piperidin-1-ylsulfonylmorpholine
CID 114781805
4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114781878
4-(2,5-difluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 128975324
2-(3-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537520
4-(benzenesulfonyl)-2,2,6-trimethylmorpholine
CID 47429979
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 102938149
(6S)-4-(2-fluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 129345493
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
6-(bromomethyl)-2,2-dimethyl-4-(2-methylpropylsulfonyl)morpholine
CID 114781810
2-fluoro-4-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 82843726

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine?
The IUPAC name of 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine (CID 114781838) is 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine.
What is the SMILES notation for 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine?
The canonical SMILES for 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine is CC1(C)CN(S(=O)(=O)c2cccc(F)c2)CC(CBr)O1.
What is the InChIKey of 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine?
The InChIKey is BFSHRBNNZCDZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-13(2)9-16(8-11(7-14)19-13)20(17,18)12-5-3-4-10(15)6-12/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine?
6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine has a molecular weight of 366.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine is sourced from PubChem (CID 114781838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).