1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene

C14H16ClF3S — CID 140581938

IUPAC1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCC1=Cc2ccc(C(C)C)cc2S1(Cl)C(F)(F)F
InChIInChI=1S/C14H16ClF3S/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)19(12,15)14(16,17)18/h5-9H,4H2,1-3H3
InChIKeyAMFHIKLQXKLFMK-UHFFFAOYSA-N
MW308.80 g/mol
LogP6.41
Rot. Bonds2

About 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene

1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581938) has the molecular formula C14H16ClF3S and a molecular weight of 308.80 g/mol. Its IUPAC name is 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581938
Molecular FormulaC14H16ClF3S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC Name1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCC1=Cc2ccc(C(C)C)cc2S1(Cl)C(F)(F)F
InChIInChI=1S/C14H16ClF3S/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)19(12,15)14(16,17)18/h5-9H,4H2,1-3H3
InChIKeyAMFHIKLQXKLFMK-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.80
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943122
1-bromo-2-cycloheptyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene
CID 140581898
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
2-ethyl-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 156849362
ethane;2-ethyl-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 177155724
2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene
CID 59987619
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
CID 121387225
1-methyl-4-propan-2-yl-2-(2,2,2-trifluoroethoxy)benzene
CID 81005193
1-(1-chloro-2,2,3,3-tetrafluoropropyl)-2,4-di(propan-2-yl)benzene
CID 79660195
2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene
CID 171848688
[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943581

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene (CID 140581938) is 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene is CCC1=Cc2ccc(C(C)C)cc2S1(Cl)C(F)(F)F.
What is the InChIKey of 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is AMFHIKLQXKLFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3S/c1-4-12-7-11-6-5-10(9(2)3)8-13(11)19(12,15)14(16,17)18/h5-9H,4H2,1-3H3.
What are the key properties of 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene?
1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 308.80 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).