5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran

C17H12BrFOS — CID 81105664

IUPAC5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESFc1ccc2cc(C(Br)c3ccc4c(c3)COC4)sc2c1
InChIInChI=1S/C17H12BrFOS/c18-17(11-1-2-12-8-20-9-13(12)5-11)16-6-10-3-4-14(19)7-15(10)21-16/h1-7,17H,8-9H2
InChIKeyTUKVQERZVKXGNG-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.55
Rot. Bonds2

About 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran

5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 81105664) has the molecular formula C17H12BrFOS and a molecular weight of 363.25 g/mol. Its IUPAC name is 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID81105664
Molecular FormulaC17H12BrFOS
Molecular Weight363.25 g/mol
Exact Mass361.98
IUPAC Name5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESFc1ccc2cc(C(Br)c3ccc4c(c3)COC4)sc2c1
InChIInChI=1S/C17H12BrFOS/c18-17(11-1-2-12-8-20-9-13(12)5-11)16-6-10-3-4-14(19)7-15(10)21-16/h1-7,17H,8-9H2
InChIKeyTUKVQERZVKXGNG-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran (CID 81105664) is 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran is Fc1ccc2cc(C(Br)c3ccc4c(c3)COC4)sc2c1.
What is the InChIKey of 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is TUKVQERZVKXGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFOS/c18-17(11-1-2-12-8-20-9-13(12)5-11)16-6-10-3-4-14(19)7-15(10)21-16/h1-7,17H,8-9H2.
What are the key properties of 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 363.25 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(6-fluoro-1-benzothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 81105664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).