7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene

C16H11Br2FS — CID 81147736

IUPAC7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(F)c(C(Br)c2csc3c(Br)cccc23)c1
InChIInChI=1S/C16H11Br2FS/c1-9-5-6-14(19)11(7-9)15(18)12-8-20-16-10(12)3-2-4-13(16)17/h2-8,15H,1H3
InChIKeyFLYIWWGJNBKPBM-UHFFFAOYSA-N
MW414.14 g/mol
LogP6.60
Rot. Bonds2

About 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene

7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene (PubChem CID 81147736) has the molecular formula C16H11Br2FS and a molecular weight of 414.14 g/mol. Its IUPAC name is 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
PubChem CID81147736
Molecular FormulaC16H11Br2FS
Molecular Weight414.14 g/mol
Exact Mass411.89
IUPAC Name7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(F)c(C(Br)c2csc3c(Br)cccc23)c1
InChIInChI=1S/C16H11Br2FS/c1-9-5-6-14(19)11(7-9)15(18)12-8-20-16-10(12)3-2-4-13(16)17/h2-8,15H,1H3
InChIKeyFLYIWWGJNBKPBM-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 56.60
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

(7-bromo-1-benzothiophen-3-yl)-(2-fluoro-5-methylphenyl)methanol
CID 81153432
7-bromo-3-[bromo-(2-fluorophenyl)methyl]-1-benzothiophene
CID 81147103
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
(7-bromo-1-benzothiophen-3-yl)-(5-bromo-2-fluorophenyl)methanol
CID 81154055
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172
7-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-1-benzothiophene
CID 114021677
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82797767
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
CID 81146832
1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene (CID 81147736) is 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene is Cc1ccc(F)c(C(Br)c2csc3c(Br)cccc23)c1.
What is the InChIKey of 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene?
The InChIKey is FLYIWWGJNBKPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2FS/c1-9-5-6-14(19)11(7-9)15(18)12-8-20-16-10(12)3-2-4-13(16)17/h2-8,15H,1H3.
What are the key properties of 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene?
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene has a molecular weight of 414.14 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 81147736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).