1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene

C11H10BrF3S — CID 140581809

IUPAC1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCC1=Cc2cc(C)ccc2S1(Br)C(F)(F)F
InChIInChI=1S/C11H10BrF3S/c1-7-3-4-10-9(5-7)6-8(2)16(10,12)11(13,14)15/h3-6H,1-2H3
InChIKeyPLQDGLMEXHTHRO-UHFFFAOYSA-N
MW311.17 g/mol
LogP5.36
Rot. Bonds

About 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581809) has the molecular formula C11H10BrF3S and a molecular weight of 311.17 g/mol. Its IUPAC name is 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581809
Molecular FormulaC11H10BrF3S
Molecular Weight311.17 g/mol
Exact Mass309.96
IUPAC Name1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCC1=Cc2cc(C)ccc2S1(Br)C(F)(F)F
InChIInChI=1S/C11H10BrF3S/c1-7-3-4-10-9(5-7)6-8(2)16(10,12)11(13,14)15/h3-6H,1-2H3
InChIKeyPLQDGLMEXHTHRO-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.17
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581809) is 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene is CC1=Cc2cc(C)ccc2S1(Br)C(F)(F)F.
What is the InChIKey of 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is PLQDGLMEXHTHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3S/c1-7-3-4-10-9(5-7)6-8(2)16(10,12)11(13,14)15/h3-6H,1-2H3.
What are the key properties of 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 311.17 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).