1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene

C14H14BrF3S — CID 140582046

IUPAC1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCc1ccc2c(c1)C=C(C1CCC1)S2(Br)C(F)(F)F
InChIInChI=1S/C14H14BrF3S/c1-9-5-6-12-11(7-9)8-13(10-3-2-4-10)19(12,15)14(16,17)18/h5-8,10H,2-4H2,1H3
InChIKeyCNTIBZSRRDDFKJ-UHFFFAOYSA-N
MW351.23 g/mol
LogP6.14
Rot. Bonds1

About 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140582046) has the molecular formula C14H14BrF3S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140582046
Molecular FormulaC14H14BrF3S
Molecular Weight351.23 g/mol
Exact Mass350.00
IUPAC Name1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCc1ccc2c(c1)C=C(C1CCC1)S2(Br)C(F)(F)F
InChIInChI=1S/C14H14BrF3S/c1-9-5-6-12-11(7-9)8-13(10-3-2-4-10)19(12,15)14(16,17)18/h5-8,10H,2-4H2,1H3
InChIKeyCNTIBZSRRDDFKJ-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.23
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene (CID 140582046) is 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene is Cc1ccc2c(c1)C=C(C1CCC1)S2(Br)C(F)(F)F.
What is the InChIKey of 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is CNTIBZSRRDDFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3S/c1-9-5-6-12-11(7-9)8-13(10-3-2-4-10)19(12,15)14(16,17)18/h5-8,10H,2-4H2,1H3.
What are the key properties of 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 351.23 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140582046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).