[2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane

C16H13BBrFOS — CID 174029956

IUPAC[2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane
SMILESCOc1c(-c2ccc(Br)cc2)sc2cc(B(C)F)ccc12
InChIInChI=1S/C16H13BBrFOS/c1-17(19)11-5-8-13-14(9-11)21-16(15(13)20-2)10-3-6-12(18)7-4-10/h3-9H,1-2H3
InChIKeyXFLJOGCFNIZSEB-UHFFFAOYSA-N
MW363.06 g/mol
LogP5.14
Rot. Bonds3

About [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane

[2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane (PubChem CID 174029956) has the molecular formula C16H13BBrFOS and a molecular weight of 363.06 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane
PubChem CID174029956
Molecular FormulaC16H13BBrFOS
Molecular Weight363.06 g/mol
Exact Mass361.99
IUPAC Name[2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane
SMILESCOc1c(-c2ccc(Br)cc2)sc2cc(B(C)F)ccc12
InChIInChI=1S/C16H13BBrFOS/c1-17(19)11-5-8-13-14(9-11)21-16(15(13)20-2)10-3-6-12(18)7-4-10/h3-9H,1-2H3
InChIKeyXFLJOGCFNIZSEB-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.06
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane?
The IUPAC name of [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane (CID 174029956) is [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane.
What is the SMILES notation for [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane?
The canonical SMILES for [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane is COc1c(-c2ccc(Br)cc2)sc2cc(B(C)F)ccc12.
What is the InChIKey of [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane?
The InChIKey is XFLJOGCFNIZSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BBrFOS/c1-17(19)11-5-8-13-14(9-11)21-16(15(13)20-2)10-3-6-12(18)7-4-10/h3-9H,1-2H3.
What are the key properties of [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane?
[2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane has a molecular weight of 363.06 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3-methoxy-1-benzothiophen-6-yl]-fluoro-methylborane is sourced from PubChem (CID 174029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).