3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene

C15H9BrClFS — CID 63441675

IUPAC3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
SMILESFc1ccc(C(Br)c2csc3ccccc23)c(Cl)c1
InChIInChI=1S/C15H9BrClFS/c16-15(11-6-5-9(18)7-13(11)17)12-8-19-14-4-2-1-3-10(12)14/h1-8,15H
InChIKeyWGUGERKGVDNZPP-UHFFFAOYSA-N
MW355.66 g/mol
LogP6.18
Rot. Bonds2

About 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene

3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene (PubChem CID 63441675) has the molecular formula C15H9BrClFS and a molecular weight of 355.66 g/mol. Its IUPAC name is 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
PubChem CID63441675
Molecular FormulaC15H9BrClFS
Molecular Weight355.66 g/mol
Exact Mass353.93
IUPAC Name3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
SMILESFc1ccc(C(Br)c2csc3ccccc23)c(Cl)c1
InChIInChI=1S/C15H9BrClFS/c16-15(11-6-5-9(18)7-13(11)17)12-8-19-14-4-2-1-3-10(12)14/h1-8,15H
InChIKeyWGUGERKGVDNZPP-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.66
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
CID 63441628
[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]hydrazine
CID 105398126
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63439589
1,4-dibromo-2-[bromo-(2-chloro-4-fluorophenyl)methyl]benzene
CID 63437855
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene (CID 63441675) is 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene is Fc1ccc(C(Br)c2csc3ccccc23)c(Cl)c1.
What is the InChIKey of 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene?
The InChIKey is WGUGERKGVDNZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFS/c16-15(11-6-5-9(18)7-13(11)17)12-8-19-14-4-2-1-3-10(12)14/h1-8,15H.
What are the key properties of 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene?
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene has a molecular weight of 355.66 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63441675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).