2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine

C12H14BrF2NO3S — CID 81211764

IUPAC2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14BrF2NO3S/c1-8-7-19-9(5-13)6-16(8)20(17,18)10-2-3-11(14)12(15)4-10/h2-4,8-9H,5-7H2,1H3
InChIKeyDNGGMGNNURFFKL-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.14
Rot. Bonds3

About 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine

2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine (PubChem CID 81211764) has the molecular formula C12H14BrF2NO3S and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
PubChem CID81211764
Molecular FormulaC12H14BrF2NO3S
Molecular Weight370.22 g/mol
Exact Mass368.98
IUPAC Name2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14BrF2NO3S/c1-8-7-19-9(5-13)6-16(8)20(17,18)10-2-3-11(14)12(15)4-10/h2-4,8-9H,5-7H2,1H3
InChIKeyDNGGMGNNURFFKL-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine (CID 81211764) is 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine is CC1COC(CBr)CN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine?
The InChIKey is DNGGMGNNURFFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO3S/c1-8-7-19-9(5-13)6-16(8)20(17,18)10-2-3-11(14)12(15)4-10/h2-4,8-9H,5-7H2,1H3.
What are the key properties of 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine?
2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine has a molecular weight of 370.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine is sourced from PubChem (CID 81211764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).