potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide

C7H6BF4K — CID 79019835

IUPACpotassium trifluoro-(3-fluoro-5-methylphenyl)boranuide
SMILESCc1cc(F)cc([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C7H6BF4.K/c1-5-2-6(8(10,11)12)4-7(9)3-5;/h2-4H,1H3;/q-1;+1
InChIKeyDMWBNMXJPLZHMK-UHFFFAOYSA-N
MW216.03 g/mol
LogP-0.81
Rot. Bonds1

About potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide

potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide (PubChem CID 79019835) has the molecular formula C7H6BF4K and a molecular weight of 216.03 g/mol. Its IUPAC name is potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide.

Molecular Properties

Compound Namepotassium trifluoro-(3-fluoro-5-methylphenyl)boranuide
PubChem CID79019835
Molecular FormulaC7H6BF4K
Molecular Weight216.03 g/mol
Exact Mass216.01
IUPAC Namepotassium trifluoro-(3-fluoro-5-methylphenyl)boranuide
SMILESCc1cc(F)cc([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C7H6BF4.K/c1-5-2-6(8(10,11)12)4-7(9)3-5;/h2-4H,1H3;/q-1;+1
InChIKeyDMWBNMXJPLZHMK-UHFFFAOYSA-N
XLogP-0.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(3-fluoro-5-methylphenyl)boranuide?
The IUPAC name of potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide (CID 79019835) is potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide.
What is the SMILES notation for potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide?
The canonical SMILES for potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide is Cc1cc(F)cc([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide?
The InChIKey is DMWBNMXJPLZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF4.K/c1-5-2-6(8(10,11)12)4-7(9)3-5;/h2-4H,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide?
potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide has a molecular weight of 216.03 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-(3-fluoro-5-methylphenyl)boranuide is sourced from PubChem (CID 79019835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).