potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide

C12H17BF3KO — CID 83158350

IUPACpotassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide
SMILESCC(C)CCCOc1ccccc1[B-](F)(F)F.[K+]
InChIInChI=1S/C12H17BF3O.K/c1-10(2)6-5-9-17-12-8-4-3-7-11(12)13(14,15)16;/h3-4,7-8,10H,5-6,9H2,1-2H3;/q-1;+1
InChIKeyLSYLEMZSTMGYRU-UHFFFAOYSA-N
MW284.17 g/mol
LogP0.56
Rot. Bonds6

About potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide

potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide (PubChem CID 83158350) has the molecular formula C12H17BF3KO and a molecular weight of 284.17 g/mol. Its IUPAC name is potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide
PubChem CID83158350
Molecular FormulaC12H17BF3KO
Molecular Weight284.17 g/mol
Exact Mass284.10
IUPAC Namepotassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide
SMILESCC(C)CCCOc1ccccc1[B-](F)(F)F.[K+]
InChIInChI=1S/C12H17BF3O.K/c1-10(2)6-5-9-17-12-8-4-3-7-11(12)13(14,15)16;/h3-4,7-8,10H,5-6,9H2,1-2H3;/q-1;+1
InChIKeyLSYLEMZSTMGYRU-UHFFFAOYSA-N
XLogP0.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide (CID 83158350) is potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide is CC(C)CCCOc1ccccc1[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide?
The InChIKey is LSYLEMZSTMGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O.K/c1-10(2)6-5-9-17-12-8-4-3-7-11(12)13(14,15)16;/h3-4,7-8,10H,5-6,9H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide?
potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide has a molecular weight of 284.17 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide is sourced from PubChem (CID 83158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).