1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene

C13H14BrF3S — CID 140581759

IUPAC1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCCC1=Cc2ccccc2S1(Br)C(F)(F)F
InChIInChI=1S/C13H14BrF3S/c1-2-3-7-11-9-10-6-4-5-8-12(10)18(11,14)13(15,16)17/h4-6,8-9H,2-3,7H2,1H3
InChIKeyGWOGAOLGVMETED-UHFFFAOYSA-N
MW339.22 g/mol
LogP6.22
Rot. Bonds3

About 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581759) has the molecular formula C13H14BrF3S and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581759
Molecular FormulaC13H14BrF3S
Molecular Weight339.22 g/mol
Exact Mass338.00
IUPAC Name1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCCC1=Cc2ccccc2S1(Br)C(F)(F)F
InChIInChI=1S/C13H14BrF3S/c1-2-3-7-11-9-10-6-4-5-8-12(10)18(11,14)13(15,16)17/h4-6,8-9H,2-3,7H2,1H3
InChIKeyGWOGAOLGVMETED-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581948
1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581755
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
CID 87943462
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
CID 87944227
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943610
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
CID 159940559
CID 159940559
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
CID 173139810
CID 173139810
9,10-dibutylanthracene
CID 605822
2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
CID 172743335

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581759) is 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene is CCCCC1=Cc2ccccc2S1(Br)C(F)(F)F.
What is the InChIKey of 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is GWOGAOLGVMETED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3S/c1-2-3-7-11-9-10-6-4-5-8-12(10)18(11,14)13(15,16)17/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 339.22 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).