1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene

C19H24BrF3S — CID 140581898

IUPAC1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
SMILESCC(C)c1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CCCCCC1)=C2
InChIInChI=1S/C19H24BrF3S/c1-13(2)15-9-10-16-12-17(14-7-5-3-4-6-8-14)24(20,18(16)11-15)19(21,22)23/h9-14H,3-8H2,1-2H3
InChIKeyQEQBEEMNAUBNDD-UHFFFAOYSA-N
MW421.37 g/mol
LogP8.13
Rot. Bonds2

About 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581898) has the molecular formula C19H24BrF3S and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581898
Molecular FormulaC19H24BrF3S
Molecular Weight421.37 g/mol
Exact Mass420.07
IUPAC Name1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
SMILESCC(C)c1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CCCCCC1)=C2
InChIInChI=1S/C19H24BrF3S/c1-13(2)15-9-10-16-12-17(14-7-5-3-4-6-8-14)24(20,18(16)11-15)19(21,22)23/h9-14H,3-8H2,1-2H3
InChIKeyQEQBEEMNAUBNDD-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581892
1-bromo-2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581827
1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
CID 140581938
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
1-cyclopropyl-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 168958846
3-cyclopentyl-6-propan-2-yl-1H-indole
CID 143161751
[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943122
N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404785
N-(cyclohexylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404787
[4-propan-2-yl-3-(trifluoromethyl)phenyl]cyclononane
CID 146498942
1-bromo-3-(4-propan-2-ylphenyl)cycloheptane
CID 64506515

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene (CID 140581898) is 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene is CC(C)c1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CCCCCC1)=C2.
What is the InChIKey of 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is QEQBEEMNAUBNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF3S/c1-13(2)15-9-10-16-12-17(14-7-5-3-4-6-8-14)24(20,18(16)11-15)19(21,22)23/h9-14H,3-8H2,1-2H3.
What are the key properties of 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 421.37 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).