1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene

C13H16BrF3O3S — CID 164666559

IUPAC1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(C(OCCCCBr)C(F)(F)F)cc1
InChIInChI=1S/C13H16BrF3O3S/c1-21(18,19)11-6-4-10(5-7-11)12(13(15,16)17)20-9-3-2-8-14/h4-7,12H,2-3,8-9H2,1H3
InChIKeyJIJJBXPHGBUKAG-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.89
Rot. Bonds7

About 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene

1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene (PubChem CID 164666559) has the molecular formula C13H16BrF3O3S and a molecular weight of 389.23 g/mol. Its IUPAC name is 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene
PubChem CID164666559
Molecular FormulaC13H16BrF3O3S
Molecular Weight389.23 g/mol
Exact Mass388.00
IUPAC Name1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(C(OCCCCBr)C(F)(F)F)cc1
InChIInChI=1S/C13H16BrF3O3S/c1-21(18,19)11-6-4-10(5-7-11)12(13(15,16)17)20-9-3-2-8-14/h4-7,12H,2-3,8-9H2,1H3
InChIKeyJIJJBXPHGBUKAG-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene (CID 164666559) is 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(C(OCCCCBr)C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene?
The InChIKey is JIJJBXPHGBUKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O3S/c1-21(18,19)11-6-4-10(5-7-11)12(13(15,16)17)20-9-3-2-8-14/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene?
1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene has a molecular weight of 389.23 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 164666559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).