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

C21H20BF2NO2 — CID 162398676

IUPAC8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2cc(F)c(F)cc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C21H20BF2NO2/c1-20(2)21(3,4)27-22(26-20)16-12-18(24)17(23)11-15(16)14-9-5-7-13-8-6-10-25-19(13)14/h5-12H,1-4H3
InChIKeyQXNIGOXLQWZAKH-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.48
Rot. Bonds2

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

8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 162398676) has the molecular formula C21H20BF2NO2 and a molecular weight of 367.20 g/mol. Its IUPAC name is 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
PubChem CID162398676
Molecular FormulaC21H20BF2NO2
Molecular Weight367.20 g/mol
Exact Mass367.16
IUPAC Name8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2cc(F)c(F)cc2-c2cccc3cccnc23)OC1(C)C
InChIInChI=1S/C21H20BF2NO2/c1-20(2)21(3,4)27-22(26-20)16-12-18(24)17(23)11-15(16)14-9-5-7-13-8-6-10-25-19(13)14/h5-12H,1-4H3
InChIKeyQXNIGOXLQWZAKH-UHFFFAOYSA-N
XLogP4.48
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.48
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-{[(1E)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}quinoline
CID 6539815
(Quinolinemethylene)indane 31b
CID 6539816
4,8-Dimethyl-3-phenylquinoline
CID 1239853

Frequently Asked Questions

What is the IUPAC name of 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The IUPAC name of 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 162398676) is 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.
What is the SMILES notation for 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The canonical SMILES for 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2cc(F)c(F)cc2-c2cccc3cccnc23)OC1(C)C.
What is the InChIKey of 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The InChIKey is QXNIGOXLQWZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BF2NO2/c1-20(2)21(3,4)27-22(26-20)16-12-18(24)17(23)11-15(16)14-9-5-7-13-8-6-10-25-19(13)14/h5-12H,1-4H3.
What are the key properties of 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 367.20 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 162398676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).