potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide

C15H19BF3KO3 — CID 113443480

IUPACpotassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide
SMILESCOc1ccc(OC2CCOC3(CCC3)C2)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C15H19BF3O3.K/c1-20-11-3-4-14(13(9-11)16(17,18)19)22-12-5-8-21-15(10-12)6-2-7-15;/h3-4,9,12H,2,5-8,10H2,1H3;/q-1;+1
InChIKeyDCLGMVJZZMYKIJ-UHFFFAOYSA-N
MW354.22 g/mol
LogP0.23
Rot. Bonds4

About potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide

potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide (PubChem CID 113443480) has the molecular formula C15H19BF3KO3 and a molecular weight of 354.22 g/mol. Its IUPAC name is potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide
PubChem CID113443480
Molecular FormulaC15H19BF3KO3
Molecular Weight354.22 g/mol
Exact Mass354.10
IUPAC Namepotassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide
SMILESCOc1ccc(OC2CCOC3(CCC3)C2)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C15H19BF3O3.K/c1-20-11-3-4-14(13(9-11)16(17,18)19)22-12-5-8-21-15(10-12)6-2-7-15;/h3-4,9,12H,2,5-8,10H2,1H3;/q-1;+1
InChIKeyDCLGMVJZZMYKIJ-UHFFFAOYSA-N
XLogP0.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 50.23
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-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide (CID 113443480) is potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide is COc1ccc(OC2CCOC3(CCC3)C2)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide?
The InChIKey is DCLGMVJZZMYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3O3.K/c1-20-11-3-4-14(13(9-11)16(17,18)19)22-12-5-8-21-15(10-12)6-2-7-15;/h3-4,9,12H,2,5-8,10H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide?
potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide has a molecular weight of 354.22 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[5-methoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide is sourced from PubChem (CID 113443480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).