2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene

C11H11BrClF3O2S — CID 113325995

IUPAC2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene
SMILESCC(CCCl)S(=O)(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrClF3O2S/c1-7(4-5-13)19(17,18)10-3-2-8(6-9(10)12)11(14,15)16/h2-3,6-7H,4-5H2,1H3
InChIKeyGQPGBGUGXKJZNR-UHFFFAOYSA-N
MW379.63 g/mol
LogP4.26
Rot. Bonds4

About 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene

2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene (PubChem CID 113325995) has the molecular formula C11H11BrClF3O2S and a molecular weight of 379.63 g/mol. Its IUPAC name is 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene
PubChem CID113325995
Molecular FormulaC11H11BrClF3O2S
Molecular Weight379.63 g/mol
Exact Mass377.93
IUPAC Name2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene
SMILESCC(CCCl)S(=O)(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrClF3O2S/c1-7(4-5-13)19(17,18)10-3-2-8(6-9(10)12)11(14,15)16/h2-3,6-7H,4-5H2,1H3
InChIKeyGQPGBGUGXKJZNR-UHFFFAOYSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethylsulfonyl)benzene
CID 66135889
2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 113326048
1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
CID 114048097
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
1-amino-N-[2-bromo-5-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 106090013
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
N-[2-bromo-5-(trifluoromethyl)phenyl]-2-chloroethanesulfonamide
CID 114043489
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176179
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene (CID 113325995) is 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene is CC(CCCl)S(=O)(=O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene?
The InChIKey is GQPGBGUGXKJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3O2S/c1-7(4-5-13)19(17,18)10-3-2-8(6-9(10)12)11(14,15)16/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene?
2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene has a molecular weight of 379.63 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 113325995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).