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

C16H17BF3NO3 — CID 121231754

IUPAC8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline
SMILESCC1(C)OB(c2cc(OC(F)(F)F)cc3cccnc23)OC1(C)C
InChIInChI=1S/C16H17BF3NO3/c1-14(2)15(3,4)24-17(23-14)12-9-11(22-16(18,19)20)8-10-6-5-7-21-13(10)12/h5-9H,1-4H3
InChIKeyBWLFHJXPWKOLPP-UHFFFAOYSA-N
MW339.12 g/mol
LogP3.43
Rot. Bonds2

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

8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline (PubChem CID 121231754) has the molecular formula C16H17BF3NO3 and a molecular weight of 339.12 g/mol. Its IUPAC name is 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline.

Molecular Properties

Compound Name8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline
PubChem CID121231754
Molecular FormulaC16H17BF3NO3
Molecular Weight339.12 g/mol
Exact Mass339.13
IUPAC Name8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline
SMILESCC1(C)OB(c2cc(OC(F)(F)F)cc3cccnc23)OC1(C)C
InChIInChI=1S/C16H17BF3NO3/c1-14(2)15(3,4)24-17(23-14)12-9-11(22-16(18,19)20)8-10-6-5-7-21-13(10)12/h5-9H,1-4H3
InChIKeyBWLFHJXPWKOLPP-UHFFFAOYSA-N
XLogP3.43
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 53.43
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

4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
tert-butyl-dimethyl-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxysilane
CID 11682465
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine
CID 58516857
6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 162125390
8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 148551117
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 162618456
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398687

Frequently Asked Questions

What is the IUPAC name of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline?
The IUPAC name of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline (CID 121231754) is 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline.
What is the SMILES notation for 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline?
The canonical SMILES for 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline is CC1(C)OB(c2cc(OC(F)(F)F)cc3cccnc23)OC1(C)C.
What is the InChIKey of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline?
The InChIKey is BWLFHJXPWKOLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BF3NO3/c1-14(2)15(3,4)24-17(23-14)12-9-11(22-16(18,19)20)8-10-6-5-7-21-13(10)12/h5-9H,1-4H3.
What are the key properties of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline?
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline has a molecular weight of 339.12 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline is sourced from PubChem (CID 121231754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).