1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene

C12H12BrF3O2S — CID 63353845

IUPAC1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccccc1CC(Br)C1CC1)C(F)(F)F
InChIInChI=1S/C12H12BrF3O2S/c13-10(8-5-6-8)7-9-3-1-2-4-11(9)19(17,18)12(14,15)16/h1-4,8,10H,5-7H2
InChIKeyGPAYMWUVGMUURZ-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.70
Rot. Bonds4

About 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene

1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene (PubChem CID 63353845) has the molecular formula C12H12BrF3O2S and a molecular weight of 357.19 g/mol. Its IUPAC name is 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
PubChem CID63353845
Molecular FormulaC12H12BrF3O2S
Molecular Weight357.19 g/mol
Exact Mass355.97
IUPAC Name1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccccc1CC(Br)C1CC1)C(F)(F)F
InChIInChI=1S/C12H12BrF3O2S/c13-10(8-5-6-8)7-9-3-1-2-4-11(9)19(17,18)12(14,15)16/h1-4,8,10H,5-7H2
InChIKeyGPAYMWUVGMUURZ-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.70
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-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene (CID 63353845) is 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccccc1CC(Br)C1CC1)C(F)(F)F.
What is the InChIKey of 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene?
The InChIKey is GPAYMWUVGMUURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2S/c13-10(8-5-6-8)7-9-3-1-2-4-11(9)19(17,18)12(14,15)16/h1-4,8,10H,5-7H2.
What are the key properties of 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene?
1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene has a molecular weight of 357.19 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 63353845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).