7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene

C16H11BrClFS — CID 81154172

IUPAC7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C(Cl)c2csc3c(Br)cccc23)cc1F
InChIInChI=1S/C16H11BrClFS/c1-9-5-6-10(7-14(9)19)15(18)12-8-20-16-11(12)3-2-4-13(16)17/h2-8,15H,1H3
InChIKeyVZPINLCNFWVHGL-UHFFFAOYSA-N
MW369.69 g/mol
LogP6.44
Rot. Bonds2

About 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene

7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene (PubChem CID 81154172) has the molecular formula C16H11BrClFS and a molecular weight of 369.69 g/mol. Its IUPAC name is 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
PubChem CID81154172
Molecular FormulaC16H11BrClFS
Molecular Weight369.69 g/mol
Exact Mass367.94
IUPAC Name7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C(Cl)c2csc3c(Br)cccc23)cc1F
InChIInChI=1S/C16H11BrClFS/c1-9-5-6-10(7-14(9)19)15(18)12-8-20-16-11(12)3-2-4-13(16)17/h2-8,15H,1H3
InChIKeyVZPINLCNFWVHGL-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 56.44
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-3-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-benzothiophene
CID 81477216
7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
CID 81129145
5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran
CID 81128133
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
CID 81146832
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-3-methylfuran
CID 81153345
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 81128905
(7-bromo-1-benzothiophen-3-yl)-(3,4,5-trifluorophenyl)methanol
CID 81128771
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
CID 81147349

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene (CID 81154172) is 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene is Cc1ccc(C(Cl)c2csc3c(Br)cccc23)cc1F.
What is the InChIKey of 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene?
The InChIKey is VZPINLCNFWVHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFS/c1-9-5-6-10(7-14(9)19)15(18)12-8-20-16-11(12)3-2-4-13(16)17/h2-8,15H,1H3.
What are the key properties of 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene?
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene has a molecular weight of 369.69 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 81154172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).