1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane

C8H14BrF3O2S — CID 107747056

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane
SMILESCCC(C)CS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C8H14BrF3O2S/c1-3-6(2)4-15(13,14)5-7(9)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyVQVXOYWLCHTVJK-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.77
Rot. Bonds5

About 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane

1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane (PubChem CID 107747056) has the molecular formula C8H14BrF3O2S and a molecular weight of 311.16 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane
PubChem CID107747056
Molecular FormulaC8H14BrF3O2S
Molecular Weight311.16 g/mol
Exact Mass309.98
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane
SMILESCCC(C)CS(=O)(=O)CC(Br)C(F)(F)F
InChIInChI=1S/C8H14BrF3O2S/c1-3-6(2)4-15(13,14)5-7(9)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyVQVXOYWLCHTVJK-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.77
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

2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
(2R)-2-methyl-1-(3,3,3-trifluoropropylsulfonyl)butane
CID 130294591
2-bromo-1,1,1-trifluoro-3-propan-2-ylsulfonylpropane
CID 64757911
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757585
N-ethyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757587
3-(2-methylbutylsulfonyl)propanoic acid
CID 62105864
1,1,1-trifluoro-3-methylpentane
CID 21020397
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
2,2-difluorobutane;ethane;3-methylpentane
CID 145386582
1-(2,3-dimethylpentylsulfonyl)-2,3-dimethylpentane
CID 88834711
1-(aminosulfonimidoyl)-2-methylbutane
CID 154660444

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane (CID 107747056) is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane is CCC(C)CS(=O)(=O)CC(Br)C(F)(F)F.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane?
The InChIKey is VQVXOYWLCHTVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF3O2S/c1-3-6(2)4-15(13,14)5-7(9)8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane?
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane has a molecular weight of 311.16 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane is sourced from PubChem (CID 107747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).