6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene

C20H18BrF3OS — CID 22314148

IUPAC6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESCc1sc2cc(OCCCCBr)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18BrF3OS/c1-13-19(14-4-6-15(7-5-14)20(22,23)24)17-9-8-16(12-18(17)26-13)25-11-3-2-10-21/h4-9,12H,2-3,10-11H2,1H3
InChIKeyHLFTYOTXSCVJIT-UHFFFAOYSA-N
MW443.33 g/mol
LogP7.45
Rot. Bonds6

About 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene

6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene (PubChem CID 22314148) has the molecular formula C20H18BrF3OS and a molecular weight of 443.33 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene
PubChem CID22314148
Molecular FormulaC20H18BrF3OS
Molecular Weight443.33 g/mol
Exact Mass442.02
IUPAC Name6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESCc1sc2cc(OCCCCBr)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18BrF3OS/c1-13-19(14-4-6-15(7-5-14)20(22,23)24)17-9-8-16(12-18(17)26-13)25-11-3-2-10-21/h4-9,12H,2-3,10-11H2,1H3
InChIKeyHLFTYOTXSCVJIT-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-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

6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
CID 850941
2-(4-Fluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
CID 127042633
2-(3,4-Difluorophenoxy)-3-(4-fluorophenyl)-1-benzothiophen-6-ol
CID 127042930
3-(2-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 53301498
2-(4-Methoxyphenyl)-3-phenoxy-1-benzothiophene
CID 11163371
3-Ethoxy-4,6-difluorodibenzothiophene
CID 118451709
2-(4-Methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 46228121
3-(4-Tert-butylphenoxy)-1-benzothiophene
CID 46228231
3-(4-Fluorophenyl)-6-methoxy-2-(4-methoxyphenoxyl)benzo[b]thiophene
CID 90111334
2-[2,3-Difluoro-4'-methoxy-(1,1'-biphenyl)-4-yl]benzo[b]thiophene
CID 167296286
6-Methoxy-2-phenyl-benzo[b]thiophen
CID 10198654
2-[3-Fluoro-4-(hexyloxy)phenyl]-5-(4-hexylphenyl)thiophene
CID 54519736

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The IUPAC name of 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene (CID 22314148) is 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene.
What is the SMILES notation for 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The canonical SMILES for 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene is Cc1sc2cc(OCCCCBr)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
The InChIKey is HLFTYOTXSCVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3OS/c1-13-19(14-4-6-15(7-5-14)20(22,23)24)17-9-8-16(12-18(17)26-13)25-11-3-2-10-21/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene?
6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene has a molecular weight of 443.33 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxy)-2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene is sourced from PubChem (CID 22314148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).