3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene

C16H11BrF2S — CID 79731199

IUPAC3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
SMILESCc1cc(C(Br)c2csc3ccccc23)c(F)cc1F
InChIInChI=1S/C16H11BrF2S/c1-9-6-11(14(19)7-13(9)18)16(17)12-8-20-15-5-3-2-4-10(12)15/h2-8,16H,1H3
InChIKeyDCECWJAZJJUDQI-UHFFFAOYSA-N
MW353.23 g/mol
LogP5.97
Rot. Bonds2

About 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene

3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene (PubChem CID 79731199) has the molecular formula C16H11BrF2S and a molecular weight of 353.23 g/mol. Its IUPAC name is 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
PubChem CID79731199
Molecular FormulaC16H11BrF2S
Molecular Weight353.23 g/mol
Exact Mass351.97
IUPAC Name3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
SMILESCc1cc(C(Br)c2csc3ccccc23)c(F)cc1F
InChIInChI=1S/C16H11BrF2S/c1-9-6-11(14(19)7-13(9)18)16(17)12-8-20-15-5-3-2-4-10(12)15/h2-8,16H,1H3
InChIKeyDCECWJAZJJUDQI-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.23
LogP ≤ 55.97
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
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-3-chloro-4-methylthiophene
CID 103404833
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730436
3-(dibromomethyl)-1-benzothiophene
CID 175195145
1-benzothiophen-3-yl-(2,4,5-trimethylphenyl)methanamine
CID 104990399
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene (CID 79731199) is 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene is Cc1cc(C(Br)c2csc3ccccc23)c(F)cc1F.
What is the InChIKey of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene?
The InChIKey is DCECWJAZJJUDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2S/c1-9-6-11(14(19)7-13(9)18)16(17)12-8-20-15-5-3-2-4-10(12)15/h2-8,16H,1H3.
What are the key properties of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene?
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene has a molecular weight of 353.23 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 79731199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).