3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene

C15H9BrF2S — CID 63440195

IUPAC3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
SMILESFc1ccc(C(Br)c2csc3ccccc23)cc1F
InChIInChI=1S/C15H9BrF2S/c16-15(9-5-6-12(17)13(18)7-9)11-8-19-14-4-2-1-3-10(11)14/h1-8,15H
InChIKeyDRRLCWBEJJQYKW-UHFFFAOYSA-N
MW339.20 g/mol
LogP5.66
Rot. Bonds2

About 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene

3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene (PubChem CID 63440195) has the molecular formula C15H9BrF2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
PubChem CID63440195
Molecular FormulaC15H9BrF2S
Molecular Weight339.20 g/mol
Exact Mass337.96
IUPAC Name3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
SMILESFc1ccc(C(Br)c2csc3ccccc23)cc1F
InChIInChI=1S/C15H9BrF2S/c16-15(9-5-6-12(17)13(18)7-9)11-8-19-14-4-2-1-3-10(11)14/h1-8,15H
InChIKeyDRRLCWBEJJQYKW-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 55.66
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
N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine
CID 166343544
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63439589
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
CID 63437601
1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998605
[2-(1-benzothiophen-3-yl)-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105197098
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene (CID 63440195) is 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene is Fc1ccc(C(Br)c2csc3ccccc23)cc1F.
What is the InChIKey of 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene?
The InChIKey is DRRLCWBEJJQYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2S/c16-15(9-5-6-12(17)13(18)7-9)11-8-19-14-4-2-1-3-10(11)14/h1-8,15H.
What are the key properties of 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene?
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene has a molecular weight of 339.20 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63440195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).