2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene

C16H11BrClFOS — CID 81105626

IUPAC2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
SMILESCOc1ccc(Br)cc1C(Cl)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H11BrClFOS/c1-20-13-5-3-10(17)7-12(13)16(18)15-6-9-2-4-11(19)8-14(9)21-15/h2-8,16H,1H3
InChIKeyNWULUCVRFIDQTK-UHFFFAOYSA-N
MW385.69 g/mol
LogP6.14
Rot. Bonds3

About 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene

2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene (PubChem CID 81105626) has the molecular formula C16H11BrClFOS and a molecular weight of 385.69 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
PubChem CID81105626
Molecular FormulaC16H11BrClFOS
Molecular Weight385.69 g/mol
Exact Mass383.94
IUPAC Name2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
SMILESCOc1ccc(Br)cc1C(Cl)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H11BrClFOS/c1-20-13-5-3-10(17)7-12(13)16(18)15-6-9-2-4-11(19)8-14(9)21-15/h2-8,16H,1H3
InChIKeyNWULUCVRFIDQTK-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

2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105638
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63427282
2-[bromo-(2,5-dibromophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104395
(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104251
(5-bromo-2-fluorophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 115820659
(2,5-dibromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104668
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105658
4-bromo-2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427533
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene (CID 81105626) is 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene is COc1ccc(Br)cc1C(Cl)c1cc2ccc(F)cc2s1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene?
The InChIKey is NWULUCVRFIDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFOS/c1-20-13-5-3-10(17)7-12(13)16(18)15-6-9-2-4-11(19)8-14(9)21-15/h2-8,16H,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene?
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-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 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81105626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).