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

C14H14BrF3S — CID 140581892

IUPAC1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)S1(Br)C(C2CCCC2)=Cc2ccccc21
InChIInChI=1S/C14H14BrF3S/c15-19(14(16,17)18)12-8-4-3-7-11(12)9-13(19)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2
InChIKeyVCKRXCNMIAQZJZ-UHFFFAOYSA-N
MW351.23 g/mol
LogP6.22
Rot. Bonds1

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

1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581892) has the molecular formula C14H14BrF3S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581892
Molecular FormulaC14H14BrF3S
Molecular Weight351.23 g/mol
Exact Mass350.00
IUPAC Name1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)S1(Br)C(C2CCCC2)=Cc2ccccc21
InChIInChI=1S/C14H14BrF3S/c15-19(14(16,17)18)12-8-4-3-7-11(12)9-13(19)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2
InChIKeyVCKRXCNMIAQZJZ-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene
CID 140582046
1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
CID 140581898
1-bromo-2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581827
1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581663
[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140582037
1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581732
1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581948
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905
1-bromo-2,5-dimethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581809

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581892) is 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene is FC(F)(F)S1(Br)C(C2CCCC2)=Cc2ccccc21.
What is the InChIKey of 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is VCKRXCNMIAQZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3S/c15-19(14(16,17)18)12-8-4-3-7-11(12)9-13(19)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 351.23 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).