1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene

C14H14BrF3S — CID 140581732

IUPAC1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCc1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CC1)=C2
InChIInChI=1S/C14H14BrF3S/c1-2-9-3-4-11-8-13(10-5-6-10)19(15,12(11)7-9)14(16,17)18/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyXLUPCOGKFPHVSG-UHFFFAOYSA-N
MW351.23 g/mol
LogP6.01
Rot. Bonds2

About 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581732) has the molecular formula C14H14BrF3S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581732
Molecular FormulaC14H14BrF3S
Molecular Weight351.23 g/mol
Exact Mass350.00
IUPAC Name1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCc1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CC1)=C2
InChIInChI=1S/C14H14BrF3S/c1-2-9-3-4-11-8-13(10-5-6-10)19(15,12(11)7-9)14(16,17)18/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyXLUPCOGKFPHVSG-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.23
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-2-cyclopropyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581680
1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581663
1-bromo-2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581827
1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
CID 140581898
1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910
[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene
CID 140582046
2-chloro-1-cyclopropyl-4-ethylbenzene
CID 138612116
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
(1S,8R)-4-ethyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 10797293
1-cyclohexyl-4-ethyl-2-(trifluoromethyl)benzene
CID 126723002
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581925

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581732) is 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene is CCc1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CC1)=C2.
What is the InChIKey of 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is XLUPCOGKFPHVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3S/c1-2-9-3-4-11-8-13(10-5-6-10)19(15,12(11)7-9)14(16,17)18/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 351.23 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).