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

C22H21BF3NO2 — CID 162398679

IUPAC8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C22H21BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-11-10-15(22(24,25)26)13-17(18)16-9-5-7-14-8-6-12-27-19(14)16/h5-13H,1-4H3
InChIKeyGLXYVZCUALVXDB-UHFFFAOYSA-N
MW399.22 g/mol
LogP5.22
Rot. Bonds2

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

8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline (PubChem CID 162398679) has the molecular formula C22H21BF3NO2 and a molecular weight of 399.22 g/mol. Its IUPAC name is 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline.

Molecular Properties

Compound Name8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline
PubChem CID162398679
Molecular FormulaC22H21BF3NO2
Molecular Weight399.22 g/mol
Exact Mass399.16
IUPAC Name8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C22H21BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-11-10-15(22(24,25)26)13-17(18)16-9-5-7-14-8-6-12-27-19(14)16/h5-13H,1-4H3
InChIKeyGLXYVZCUALVXDB-UHFFFAOYSA-N
XLogP5.22
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.22
LogP ≤ 55.22
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

8-Methylquinoline
CID 11910
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Quinoline, 8-ethyl-
CID 88185
3-((E)-Styryl)-quinoline
CID 10243001
4-Methyl-1-phenylquinolin-1-ium chloride
CID 16196005
3-Phenylquinoline
CID 282849
Quinoline-3-boronic acid
CID 2734663
8-Isopropylquinoline
CID 80933
8-(sec-Butyl)quinoline
CID 106734
4,8-Dimethyl-3-phenylquinoline
CID 1239853
2-[(Z)-(1-allylquinolin-4(1H)-ylidene)methyl]-1-ethyl-6-methylquinolinium
CID 16188098
5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-2,3-dihydroquinolin-4(1H)-one O-tert-butyl oxime
CID 136059148

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline?
The IUPAC name of 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline (CID 162398679) is 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline.
What is the SMILES notation for 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline?
The canonical SMILES for 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline is CC1(C)OB(c2ccc(C(F)(F)F)cc2-c2cccc3cccnc23)OC1(C)C.
What is the InChIKey of 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline?
The InChIKey is GLXYVZCUALVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF3NO2/c1-20(2)21(3,4)29-23(28-20)18-11-10-15(22(24,25)26)13-17(18)16-9-5-7-14-8-6-12-27-19(14)16/h5-13H,1-4H3.
What are the key properties of 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline?
8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline has a molecular weight of 399.22 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]quinoline is sourced from PubChem (CID 162398679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).