6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C15H16BBrFNO2 — CID 134128691

IUPAC6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2cnc3c(F)cc(Br)cc3c2)OC1(C)C
InChIInChI=1S/C15H16BBrFNO2/c1-14(2)15(3,4)21-16(20-14)10-5-9-6-11(17)7-12(18)13(9)19-8-10/h5-8H,1-4H3
InChIKeyIDIOVYKZPQKGSQ-UHFFFAOYSA-N
MW352.01 g/mol
LogP3.44
Rot. Bonds1

About 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 134128691) has the molecular formula C15H16BBrFNO2 and a molecular weight of 352.01 g/mol. Its IUPAC name is 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID134128691
Molecular FormulaC15H16BBrFNO2
Molecular Weight352.01 g/mol
Exact Mass351.04
IUPAC Name6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2cnc3c(F)cc(Br)cc3c2)OC1(C)C
InChIInChI=1S/C15H16BBrFNO2/c1-14(2)15(3,4)21-16(20-14)10-5-9-6-11(17)7-12(18)13(9)19-8-10/h5-8H,1-4H3
InChIKeyIDIOVYKZPQKGSQ-UHFFFAOYSA-N
XLogP3.44
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.01
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 134128691) is 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2cnc3c(F)cc(Br)cc3c2)OC1(C)C.
What is the InChIKey of 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is IDIOVYKZPQKGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BBrFNO2/c1-14(2)15(3,4)21-16(20-14)10-5-9-6-11(17)7-12(18)13(9)19-8-10/h5-8H,1-4H3.
What are the key properties of 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 352.01 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 134128691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).