5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

C14H16BFN2O2 — CID 172644821

IUPAC5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
SMILESCC1(C)OB(c2ccc(F)c3nccnc23)OC1(C)C
InChIInChI=1S/C14H16BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-5-6-10(16)12-11(9)17-7-8-18-12/h5-8H,1-4H3
InChIKeyYNUPCASHYGBVJV-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.07
Rot. Bonds1

About 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline (PubChem CID 172644821) has the molecular formula C14H16BFN2O2 and a molecular weight of 274.10 g/mol. Its IUPAC name is 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline.

Molecular Properties

Compound Name5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
PubChem CID172644821
Molecular FormulaC14H16BFN2O2
Molecular Weight274.10 g/mol
Exact Mass274.13
IUPAC Name5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
SMILESCC1(C)OB(c2ccc(F)c3nccnc23)OC1(C)C
InChIInChI=1S/C14H16BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-5-6-10(16)12-11(9)17-7-8-18-12/h5-8H,1-4H3
InChIKeyYNUPCASHYGBVJV-UHFFFAOYSA-N
XLogP2.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-propan-2-yl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172645210
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99738339
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 51034573
(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol
CID 125499973
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676836
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676885
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
The IUPAC name of 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline (CID 172644821) is 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline.
What is the SMILES notation for 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
The canonical SMILES for 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline is CC1(C)OB(c2ccc(F)c3nccnc23)OC1(C)C.
What is the InChIKey of 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
The InChIKey is YNUPCASHYGBVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-5-6-10(16)12-11(9)17-7-8-18-12/h5-8H,1-4H3.
What are the key properties of 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline has a molecular weight of 274.10 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline is sourced from PubChem (CID 172644821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).