potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide

C15H11BF3KN2O — CID 113233005

IUPACpotassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide
SMILESF[B-](F)(F)c1ccc2cc(OCc3ncccn3)ccc2c1.[K+]
InChIInChI=1S/C15H11BF3N2O.K/c17-16(18,19)13-4-2-12-9-14(5-3-11(12)8-13)22-10-15-20-6-1-7-21-15;/h1-9H,10H2;/q-1;+1
InChIKeyJQYVDROPXWVJFW-UHFFFAOYSA-N
MW342.17 g/mol
LogP0.27
Rot. Bonds4

About potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide

potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide (PubChem CID 113233005) has the molecular formula C15H11BF3KN2O and a molecular weight of 342.17 g/mol. Its IUPAC name is potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide
PubChem CID113233005
Molecular FormulaC15H11BF3KN2O
Molecular Weight342.17 g/mol
Exact Mass342.06
IUPAC Namepotassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide
SMILESF[B-](F)(F)c1ccc2cc(OCc3ncccn3)ccc2c1.[K+]
InChIInChI=1S/C15H11BF3N2O.K/c17-16(18,19)13-4-2-12-9-14(5-3-11(12)8-13)22-10-15-20-6-1-7-21-15;/h1-9H,10H2;/q-1;+1
InChIKeyJQYVDROPXWVJFW-UHFFFAOYSA-N
XLogP0.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide (CID 113233005) is potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide is F[B-](F)(F)c1ccc2cc(OCc3ncccn3)ccc2c1.[K+].
What is the InChIKey of potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
The InChIKey is JQYVDROPXWVJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3N2O.K/c17-16(18,19)13-4-2-12-9-14(5-3-11(12)8-13)22-10-15-20-6-1-7-21-15;/h1-9H,10H2;/q-1;+1.
What are the key properties of potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide?
potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide has a molecular weight of 342.17 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[6-(pyrimidin-2-ylmethoxy)naphthalen-2-yl]boranuide is sourced from PubChem (CID 113233005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).