3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene

C16H11BrClFOS — CID 103396201

IUPAC3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
SMILESCOc1cc(F)c(Br)cc1C(Cl)c1csc2ccccc12
InChIInChI=1S/C16H11BrClFOS/c1-20-14-7-13(19)12(17)6-10(14)16(18)11-8-21-15-5-3-2-4-9(11)15/h2-8,16H,1H3
InChIKeyBKNRIIIDWRGMRI-UHFFFAOYSA-N
MW385.69 g/mol
LogP6.14
Rot. Bonds3

About 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene

3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene (PubChem CID 103396201) has the molecular formula C16H11BrClFOS and a molecular weight of 385.69 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
PubChem CID103396201
Molecular FormulaC16H11BrClFOS
Molecular Weight385.69 g/mol
Exact Mass383.94
IUPAC Name3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
SMILESCOc1cc(F)c(Br)cc1C(Cl)c1csc2ccccc12
InChIInChI=1S/C16H11BrClFOS/c1-20-14-7-13(19)12(17)6-10(14)16(18)11-8-21-15-5-3-2-4-9(11)15/h2-8,16H,1H3
InChIKeyBKNRIIIDWRGMRI-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.69
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
CID 63429257
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396266
1-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173
1-benzothiophen-3-yl-(3-bromo-4-methoxyphenyl)methanol
CID 61088025
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
CID 106855502
[1-benzothiophen-3-yl-(3-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 105303991
3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63433316

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene (CID 103396201) is 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene is COc1cc(F)c(Br)cc1C(Cl)c1csc2ccccc12.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene?
The InChIKey is BKNRIIIDWRGMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFOS/c1-20-14-7-13(19)12(17)6-10(14)16(18)11-8-21-15-5-3-2-4-9(11)15/h2-8,16H,1H3.
What are the key properties of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene?
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene has a molecular weight of 385.69 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene is sourced from PubChem (CID 103396201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).