1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene

C17H20BrF3S — CID 140581663

IUPAC1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCc1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CCCC1)=C2
InChIInChI=1S/C17H20BrF3S/c1-2-5-12-8-9-14-11-16(13-6-3-4-7-13)22(18,15(14)10-12)17(19,20)21/h8-11,13H,2-7H2,1H3
InChIKeyDBQGIGXDQBNPTF-UHFFFAOYSA-N
MW393.31 g/mol
LogP7.18
Rot. Bonds3

About 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581663) has the molecular formula C17H20BrF3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581663
Molecular FormulaC17H20BrF3S
Molecular Weight393.31 g/mol
Exact Mass392.04
IUPAC Name1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCc1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CCCC1)=C2
InChIInChI=1S/C17H20BrF3S/c1-2-5-12-8-9-14-11-16(13-6-3-4-7-13)22(18,15(14)10-12)17(19,20)21/h8-11,13H,2-7H2,1H3
InChIKeyDBQGIGXDQBNPTF-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581732
1-bromo-2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581827
1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910
1-bromo-2-cyclopropyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581680
1-bromo-2-cyclobutyl-5-methyl-1-(trifluoromethyl)-1-benzothiophene
CID 140582046
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581925
2-cyclopentyl-4-propylphenol
CID 70792894
2-cyclohexyl-1-ethyl-4-propylbenzene
CID 154394509
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
N-methyl-6-propylspiro[2H-naphthalene-1,4'-cyclohexane]-1'-amine
CID 149159210

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581663) is 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene is CCCc1ccc2c(c1)S(Br)(C(F)(F)F)C(C1CCCC1)=C2.
What is the InChIKey of 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is DBQGIGXDQBNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3S/c1-2-5-12-8-9-14-11-16(13-6-3-4-7-13)22(18,15(14)10-12)17(19,20)21/h8-11,13H,2-7H2,1H3.
What are the key properties of 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 393.31 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).