8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C21H21BFNO2 — CID 162398686

IUPAC8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2cc(F)ccc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C21H21BFNO2/c1-20(2)21(3,4)26-22(25-20)18-13-15(23)10-11-16(18)17-9-5-7-14-8-6-12-24-19(14)17/h5-13H,1-4H3
InChIKeyIVIRFXYZOIXAKT-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.34
Rot. Bonds2

About 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 162398686) has the molecular formula C21H21BFNO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
PubChem CID162398686
Molecular FormulaC21H21BFNO2
Molecular Weight349.21 g/mol
Exact Mass349.16
IUPAC Name8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2cc(F)ccc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C21H21BFNO2/c1-20(2)21(3,4)26-22(25-20)18-13-15(23)10-11-16(18)17-9-5-7-14-8-6-12-24-19(14)17/h5-13H,1-4H3
InChIKeyIVIRFXYZOIXAKT-UHFFFAOYSA-N
XLogP4.34
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylquinoline
CID 10285
8-Methylquinoline
CID 11910
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Quinoline, 8-ethyl-
CID 88185
Quinolinium, 4-(p-dimethylaminostyryl)-1-methyl-
CID 1405133
3-((E)-Styryl)-quinoline
CID 10243001
4-Butylquinoline
CID 14641784
Cryptocyanin
CID 5351156
4-Methyl-1-phenylquinolin-1-ium chloride
CID 16196005
3-Phenylquinoline
CID 282849
3,4-Dimethylquinoline
CID 17091
4-Ethylquinoline
CID 87900

Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The IUPAC name of 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 162398686) is 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.
What is the SMILES notation for 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The canonical SMILES for 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2cc(F)ccc2-c2cccc3cccnc23)OC1(C)C.
What is the InChIKey of 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The InChIKey is IVIRFXYZOIXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BFNO2/c1-20(2)21(3,4)26-22(25-20)18-13-15(23)10-11-16(18)17-9-5-7-14-8-6-12-24-19(14)17/h5-13H,1-4H3.
What are the key properties of 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 349.21 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 162398686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).