2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene

C20H18BrF3OS — CID 90396831

IUPAC2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene
SMILESCCCCOc1cc(C(F)(F)F)c(Cc2cc3ccccc3s2)cc1Br
InChIInChI=1S/C20H18BrF3OS/c1-2-3-8-25-18-12-16(20(22,23)24)14(11-17(18)21)10-15-9-13-6-4-5-7-19(13)26-15/h4-7,9,11-12H,2-3,8,10H2,1H3
InChIKeyVVXXZQYXZVXISM-UHFFFAOYSA-N
MW443.33 g/mol
LogP7.45
Rot. Bonds6

About 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene

2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene (PubChem CID 90396831) has the molecular formula C20H18BrF3OS and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene
PubChem CID90396831
Molecular FormulaC20H18BrF3OS
Molecular Weight443.33 g/mol
Exact Mass442.02
IUPAC Name2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene
SMILESCCCCOc1cc(C(F)(F)F)c(Cc2cc3ccccc3s2)cc1Br
InChIInChI=1S/C20H18BrF3OS/c1-2-3-8-25-18-12-16(20(22,23)24)14(11-17(18)21)10-15-9-13-6-4-5-7-19(13)26-15/h4-7,9,11-12H,2-3,8,10H2,1H3
InChIKeyVVXXZQYXZVXISM-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene?
The IUPAC name of 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene (CID 90396831) is 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene.
What is the SMILES notation for 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene?
The canonical SMILES for 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene is CCCCOc1cc(C(F)(F)F)c(Cc2cc3ccccc3s2)cc1Br.
What is the InChIKey of 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene?
The InChIKey is VVXXZQYXZVXISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3OS/c1-2-3-8-25-18-12-16(20(22,23)24)14(11-17(18)21)10-15-9-13-6-4-5-7-19(13)26-15/h4-7,9,11-12H,2-3,8,10H2,1H3.
What are the key properties of 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene?
2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-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 2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene is sourced from PubChem (CID 90396831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).