1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene

C13H16BrF3O2S — CID 106584559

IUPAC1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
SMILESCC(CCBr)CCS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3O2S/c1-10(6-8-14)7-9-20(18,19)12-5-3-2-4-11(12)13(15,16)17/h2-5,10H,6-9H2,1H3
InChIKeyOADAJQUVWDPYHQ-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.29
Rot. Bonds6

About 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene

1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 106584559) has the molecular formula C13H16BrF3O2S and a molecular weight of 373.23 g/mol. Its IUPAC name is 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
PubChem CID106584559
Molecular FormulaC13H16BrF3O2S
Molecular Weight373.23 g/mol
Exact Mass372.00
IUPAC Name1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
SMILESCC(CCBr)CCS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3O2S/c1-10(6-8-14)7-9-20(18,19)12-5-3-2-4-11(12)13(15,16)17/h2-5,10H,6-9H2,1H3
InChIKeyOADAJQUVWDPYHQ-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.29
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-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene
CID 106584563
N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 114294910
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
3-hydroxybutyl 2-(trifluoromethyl)benzenesulfonate
CID 86761982
N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpentan-2-amine
CID 106584775
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271978
1-cyclopropyl-2-[2-(trifluoromethyl)phenyl]sulfonylethanamine
CID 106584748
1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
CID 159116959
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene (CID 106584559) is 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene is CC(CCBr)CCS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is OADAJQUVWDPYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O2S/c1-10(6-8-14)7-9-20(18,19)12-5-3-2-4-11(12)13(15,16)17/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene?
1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 373.23 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 106584559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).