2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene

C16H20ClF3S — CID 140581925

IUPAC2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCc1ccc2c(c1)S(Cl)(C(F)(F)F)C(C(C)(C)C)=C2
InChIInChI=1S/C16H20ClF3S/c1-5-6-11-7-8-12-10-14(15(2,3)4)21(17,13(12)9-11)16(18,19)20/h7-10H,5-6H2,1-4H3
InChIKeyBHBYJISHXDWVHC-UHFFFAOYSA-N
MW336.85 g/mol
LogP6.88
Rot. Bonds2

About 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene

2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581925) has the molecular formula C16H20ClF3S and a molecular weight of 336.85 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581925
Molecular FormulaC16H20ClF3S
Molecular Weight336.85 g/mol
Exact Mass336.09
IUPAC Name2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCc1ccc2c(c1)S(Cl)(C(F)(F)F)C(C(C)(C)C)=C2
InChIInChI=1S/C16H20ClF3S/c1-5-6-11-7-8-12-10-14(15(2,3)4)21(17,13(12)9-11)16(18,19)20/h7-10H,5-6H2,1-4H3
InChIKeyBHBYJISHXDWVHC-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.85
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910
6-tert-butyl-1-chloro-2-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581823
6-tert-butyl-1-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581912
1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581663
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
[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
2-tert-butyl-1-fluoro-4-propylbenzene
CID 139403848
1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581732
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943393
1,2-difluoro-4-propylbenzene;methane
CID 160697343

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581925) is 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene is CCCc1ccc2c(c1)S(Cl)(C(F)(F)F)C(C(C)(C)C)=C2.
What is the InChIKey of 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is BHBYJISHXDWVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3S/c1-5-6-11-7-8-12-10-14(15(2,3)4)21(17,13(12)9-11)16(18,19)20/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene?
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 336.85 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).