[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid

C11H9BF3NO3 — CID 140913382

IUPAC[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
SMILESOB(O)c1ccc2nc(OCC(F)(F)F)ccc2c1
InChIInChI=1S/C11H9BF3NO3/c13-11(14,15)6-19-10-4-1-7-5-8(12(17)18)2-3-9(7)16-10/h1-5,17-18H,6H2
InChIKeyULPDFWOSACNHLY-UHFFFAOYSA-N
MW271.00 g/mol
LogP0.86
Rot. Bonds3

About [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid

[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid (PubChem CID 140913382) has the molecular formula C11H9BF3NO3 and a molecular weight of 271.00 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
PubChem CID140913382
Molecular FormulaC11H9BF3NO3
Molecular Weight271.00 g/mol
Exact Mass271.06
IUPAC Name[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
SMILESOB(O)c1ccc2nc(OCC(F)(F)F)ccc2c1
InChIInChI=1S/C11H9BF3NO3/c13-11(14,15)6-19-10-4-1-7-5-8(12(17)18)2-3-9(7)16-10/h1-5,17-18H,6H2
InChIKeyULPDFWOSACNHLY-UHFFFAOYSA-N
XLogP0.86
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.00
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
CID 88588290
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 44717669
6-bromo-2-(2,2-dimethylpropoxy)quinoline
CID 177434912
1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86342145
[6-(2,2-dimethylpropoxy)naphthalen-2-yl]boronic acid
CID 154732260
[3-(trifluoromethyl)-2H-indazol-5-yl]boronic acid
CID 118703876
[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
CID 106705303
[6-(2,2-dimethylpropoxy)-3-pyridinyl]boronic acid
CID 57460911
methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
CID 102941448
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 87426689
3-methoxy-2-methyl-6-(2,2,2-trifluoroethoxy)pyridine
CID 174687460
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 164886297

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
The IUPAC name of [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid (CID 140913382) is [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid.
What is the SMILES notation for [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
The canonical SMILES for [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid is OB(O)c1ccc2nc(OCC(F)(F)F)ccc2c1.
What is the InChIKey of [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
The InChIKey is ULPDFWOSACNHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF3NO3/c13-11(14,15)6-19-10-4-1-7-5-8(12(17)18)2-3-9(7)16-10/h1-5,17-18H,6H2.
What are the key properties of [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid?
[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid has a molecular weight of 271.00 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid is sourced from PubChem (CID 140913382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).