[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid

C16H12BF2NO3 — CID 169249268

IUPAC[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid
SMILESCc1c(Oc2nc3ccccc3cc2B(O)O)ccc(F)c1F
InChIInChI=1S/C16H12BF2NO3/c1-9-14(7-6-12(18)15(9)19)23-16-11(17(21)22)8-10-4-2-3-5-13(10)20-16/h2-8,21-22H,1H3
InChIKeyRTRJSAVNOYSROA-UHFFFAOYSA-N
MW315.08 g/mol
LogP2.29
Rot. Bonds3

About [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid

[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid (PubChem CID 169249268) has the molecular formula C16H12BF2NO3 and a molecular weight of 315.08 g/mol. Its IUPAC name is [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid
PubChem CID169249268
Molecular FormulaC16H12BF2NO3
Molecular Weight315.08 g/mol
Exact Mass315.09
IUPAC Name[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid
SMILESCc1c(Oc2nc3ccccc3cc2B(O)O)ccc(F)c1F
InChIInChI=1S/C16H12BF2NO3/c1-9-14(7-6-12(18)15(9)19)23-16-11(17(21)22)8-10-4-2-3-5-13(10)20-16/h2-8,21-22H,1H3
InChIKeyRTRJSAVNOYSROA-UHFFFAOYSA-N
XLogP2.29
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid?
The IUPAC name of [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid (CID 169249268) is [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid.
What is the SMILES notation for [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid?
The canonical SMILES for [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid is Cc1c(Oc2nc3ccccc3cc2B(O)O)ccc(F)c1F.
What is the InChIKey of [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid?
The InChIKey is RTRJSAVNOYSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BF2NO3/c1-9-14(7-6-12(18)15(9)19)23-16-11(17(21)22)8-10-4-2-3-5-13(10)20-16/h2-8,21-22H,1H3.
What are the key properties of [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid?
[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid has a molecular weight of 315.08 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid is sourced from PubChem (CID 169249268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).