potassium 3-benzoyloxypropyl(trifluoro)boranuide

C10H11BF3KO2 — CID 23672352

IUPACpotassium 3-benzoyloxypropyl(trifluoro)boranuide
SMILESO=C(OCCC[B-](F)(F)F)c1ccccc1.[K+]
InChIInChI=1S/C10H11BF3O2.K/c12-11(13,14)7-4-8-16-10(15)9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2;/q-1;+1
InChIKeyJWJKDGXVJHSXDX-UHFFFAOYSA-N
MW270.10 g/mol
LogP0.08
Rot. Bonds5

About potassium 3-benzoyloxypropyl(trifluoro)boranuide

potassium 3-benzoyloxypropyl(trifluoro)boranuide (PubChem CID 23672352) has the molecular formula C10H11BF3KO2 and a molecular weight of 270.10 g/mol. Its IUPAC name is potassium 3-benzoyloxypropyl(trifluoro)boranuide.

Molecular Properties

Compound Namepotassium 3-benzoyloxypropyl(trifluoro)boranuide
PubChem CID23672352
Molecular FormulaC10H11BF3KO2
Molecular Weight270.10 g/mol
Exact Mass270.04
IUPAC Namepotassium 3-benzoyloxypropyl(trifluoro)boranuide
SMILESO=C(OCCC[B-](F)(F)F)c1ccccc1.[K+]
InChIInChI=1S/C10H11BF3O2.K/c12-11(13,14)7-4-8-16-10(15)9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2;/q-1;+1
InChIKeyJWJKDGXVJHSXDX-UHFFFAOYSA-N
XLogP0.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Potassium Benzoate
CID 23661960
Hexyl benzoate
CID 23235
Diallyl phthalate
CID 8560
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706

Frequently Asked Questions

What is the IUPAC name of potassium 3-benzoyloxypropyl(trifluoro)boranuide?
The IUPAC name of potassium 3-benzoyloxypropyl(trifluoro)boranuide (CID 23672352) is potassium 3-benzoyloxypropyl(trifluoro)boranuide.
What is the SMILES notation for potassium 3-benzoyloxypropyl(trifluoro)boranuide?
The canonical SMILES for potassium 3-benzoyloxypropyl(trifluoro)boranuide is O=C(OCCC[B-](F)(F)F)c1ccccc1.[K+].
What is the InChIKey of potassium 3-benzoyloxypropyl(trifluoro)boranuide?
The InChIKey is JWJKDGXVJHSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF3O2.K/c12-11(13,14)7-4-8-16-10(15)9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2;/q-1;+1.
What are the key properties of potassium 3-benzoyloxypropyl(trifluoro)boranuide?
potassium 3-benzoyloxypropyl(trifluoro)boranuide has a molecular weight of 270.10 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-benzoyloxypropyl(trifluoro)boranuide is sourced from PubChem (CID 23672352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).