2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone

C13H14BrF2NOS — CID 114166030

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
SMILESCN1CCSCC1C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2NOS/c1-17-4-5-19-7-11(17)12(18)6-8-10(15)3-2-9(14)13(8)16/h2-3,11H,4-7H2,1H3
InChIKeyVAJVKZMMAIZWLS-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.89
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone (PubChem CID 114166030) has the molecular formula C13H14BrF2NOS and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
PubChem CID114166030
Molecular FormulaC13H14BrF2NOS
Molecular Weight350.23 g/mol
Exact Mass348.99
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
SMILESCN1CCSCC1C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2NOS/c1-17-4-5-19-7-11(17)12(18)6-8-10(15)3-2-9(14)13(8)16/h2-3,11H,4-7H2,1H3
InChIKeyVAJVKZMMAIZWLS-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylthiomorpholin-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 103595309
(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone
CID 103595395
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 106266299
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-(3,4-dichlorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 103595311
1-(4-methylthiomorpholin-3-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 103595434
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 106266060
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone (CID 114166030) is 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone is CN1CCSCC1C(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone?
The InChIKey is VAJVKZMMAIZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NOS/c1-17-4-5-19-7-11(17)12(18)6-8-10(15)3-2-9(14)13(8)16/h2-3,11H,4-7H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone has a molecular weight of 350.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone is sourced from PubChem (CID 114166030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).