1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene

C11H12BrF3O2S — CID 63203651

IUPAC1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene
SMILESCC(Br)C(C)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12BrF3O2S/c1-7(8(2)12)9-5-3-4-6-10(9)18(16,17)11(13,14)15/h3-8H,1-2H3
InChIKeyOMQDEDIAYUPYOG-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.87
Rot. Bonds3

About 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene

1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene (PubChem CID 63203651) has the molecular formula C11H12BrF3O2S and a molecular weight of 345.18 g/mol. Its IUPAC name is 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene
PubChem CID63203651
Molecular FormulaC11H12BrF3O2S
Molecular Weight345.18 g/mol
Exact Mass343.97
IUPAC Name1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene
SMILESCC(Br)C(C)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12BrF3O2S/c1-7(8(2)12)9-5-3-4-6-10(9)18(16,17)11(13,14)15/h3-8H,1-2H3
InChIKeyOMQDEDIAYUPYOG-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene (CID 63203651) is 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene is CC(Br)C(C)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene?
The InChIKey is OMQDEDIAYUPYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2S/c1-7(8(2)12)9-5-3-4-6-10(9)18(16,17)11(13,14)15/h3-8H,1-2H3.
What are the key properties of 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene?
1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene has a molecular weight of 345.18 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 63203651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).