1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole

C15H10BFOS — CID 59008805

IUPAC1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
SMILESFc1ccc2c(c1)COB2c1csc2ccccc12
InChIInChI=1S/C15H10BFOS/c17-11-5-6-13-10(7-11)8-18-16(13)14-9-19-15-4-2-1-3-12(14)15/h1-7,9H,8H2
InChIKeyMJIZIALOURQFKM-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.68
Rot. Bonds1

About 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole

1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole (PubChem CID 59008805) has the molecular formula C15H10BFOS and a molecular weight of 268.12 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
PubChem CID59008805
Molecular FormulaC15H10BFOS
Molecular Weight268.12 g/mol
Exact Mass268.05
IUPAC Name1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
SMILESFc1ccc2c(c1)COB2c1csc2ccccc12
InChIInChI=1S/C15H10BFOS/c17-11-5-6-13-10(7-11)8-18-16(13)14-9-19-15-4-2-1-3-12(14)15/h1-7,9H,8H2
InChIKeyMJIZIALOURQFKM-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
CID 59855526
5-fluoro-1-(furan-3-yl)-3H-2,1-benzoxaborole
CID 11845746
[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
CID 11424997
1-(1-benzothiophen-3-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049999
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
CID 90747332
3-methyl-1-benzothiophene;zinc
CID 70563074
1-butoxy-5-fluoro-3H-2,1-benzoxaborole
CID 90324234
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 159108959
2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
CID 59855523
5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole
CID 140829359

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole?
The IUPAC name of 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole (CID 59008805) is 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole is Fc1ccc2c(c1)COB2c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole?
The InChIKey is MJIZIALOURQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BFOS/c17-11-5-6-13-10(7-11)8-18-16(13)14-9-19-15-4-2-1-3-12(14)15/h1-7,9H,8H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole?
1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole has a molecular weight of 268.12 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole is sourced from PubChem (CID 59008805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).