7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene

C16H11Br2FS — CID 81147108

IUPAC7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene
SMILESFc1ccccc1CC(Br)c1csc2c(Br)cccc12
InChIInChI=1S/C16H11Br2FS/c17-13-6-3-5-11-12(9-20-16(11)13)14(18)8-10-4-1-2-7-15(10)19/h1-7,9,14H,8H2
InChIKeyZMWBNZARUOQYRA-UHFFFAOYSA-N
MW414.14 g/mol
LogP6.48
Rot. Bonds3

About 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene

7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene (PubChem CID 81147108) has the molecular formula C16H11Br2FS and a molecular weight of 414.14 g/mol. Its IUPAC name is 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene
PubChem CID81147108
Molecular FormulaC16H11Br2FS
Molecular Weight414.14 g/mol
Exact Mass411.89
IUPAC Name7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene
SMILESFc1ccccc1CC(Br)c1csc2c(Br)cccc12
InChIInChI=1S/C16H11Br2FS/c17-13-6-3-5-11-12(9-20-16(11)13)14(18)8-10-4-1-2-7-15(10)19/h1-7,9,14H,8H2
InChIKeyZMWBNZARUOQYRA-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 56.48
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

1-(7-bromo-1-benzothiophen-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 81133130
7-bromo-3-[bromo-(2-fluorophenyl)methyl]-1-benzothiophene
CID 81147103
7-bromo-3-[1-bromo-2-(3-bromophenyl)ethyl]-1-benzothiophene
CID 81147610
(7-bromo-1-benzothiophen-3-yl)-(2,3-difluorophenyl)methanol
CID 81153735
7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene
CID 103165984
7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
CID 81147613
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
CID 81146415
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
(7-bromo-1-benzothiophen-3-yl)-(2-fluoro-6-methoxyphenyl)methanol
CID 81128494
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
CID 81129145
(7-bromo-1-benzothiophen-3-yl)-(3,4,5-trifluorophenyl)methanol
CID 81128771

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene (CID 81147108) is 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene is Fc1ccccc1CC(Br)c1csc2c(Br)cccc12.
What is the InChIKey of 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
The InChIKey is ZMWBNZARUOQYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2FS/c17-13-6-3-5-11-12(9-20-16(11)13)14(18)8-10-4-1-2-7-15(10)19/h1-7,9,14H,8H2.
What are the key properties of 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene has a molecular weight of 414.14 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 81147108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).