4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine

C12H14Br2FNO3S — CID 102938147

IUPAC4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2F)CC(CBr)O1
InChIInChI=1S/C12H14Br2FNO3S/c1-8-6-16(7-10(5-13)19-8)20(17,18)12-3-2-9(14)4-11(12)15/h2-4,8,10H,5-7H2,1H3
InChIKeyNQVRAPSHKDCNFM-UHFFFAOYSA-N
MW431.12 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine

4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine (PubChem CID 102938147) has the molecular formula C12H14Br2FNO3S and a molecular weight of 431.12 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
PubChem CID102938147
Molecular FormulaC12H14Br2FNO3S
Molecular Weight431.12 g/mol
Exact Mass428.90
IUPAC Name4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2F)CC(CBr)O1
InChIInChI=1S/C12H14Br2FNO3S/c1-8-6-16(7-10(5-13)19-8)20(17,18)12-3-2-9(14)4-11(12)15/h2-4,8,10H,5-7H2,1H3
InChIKeyNQVRAPSHKDCNFM-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.12
LogP ≤ 52.76
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

4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114781861
2-(bromomethyl)-4-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylmorpholine
CID 103089906
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
4-(2,4-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 47257434
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-fluorophenyl]methanol
CID 104961473
4-(2,5-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45153824
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 102938149
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
2-(bromomethyl)-4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-6-methylmorpholine
CID 102938093
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
2-(bromomethyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methylmorpholine
CID 102938133
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 116528601

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine (CID 102938147) is 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine is CC1CN(S(=O)(=O)c2ccc(Br)cc2F)CC(CBr)O1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine?
The InChIKey is NQVRAPSHKDCNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FNO3S/c1-8-6-16(7-10(5-13)19-8)20(17,18)12-3-2-9(14)4-11(12)15/h2-4,8,10H,5-7H2,1H3.
What are the key properties of 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine?
4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine has a molecular weight of 431.12 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine is sourced from PubChem (CID 102938147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).