potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide

C8H4BClF3K — CID 135076821

IUPACpotassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide
SMILESF[B-](F)(F)C#Cc1ccc(Cl)cc1.[K+]
InChIInChI=1S/C8H4BClF3.K/c10-8-3-1-7(2-4-8)5-6-9(11,12)13;/h1-4H;/q-1;+1
InChIKeyCLAUIWZEUNNFMN-UHFFFAOYSA-N
MW242.48 g/mol
LogP0.08
Rot. Bonds

About potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide

potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide (PubChem CID 135076821) has the molecular formula C8H4BClF3K and a molecular weight of 242.48 g/mol. Its IUPAC name is potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide
PubChem CID135076821
Molecular FormulaC8H4BClF3K
Molecular Weight242.48 g/mol
Exact Mass241.97
IUPAC Namepotassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide
SMILESF[B-](F)(F)C#Cc1ccc(Cl)cc1.[K+]
InChIInChI=1S/C8H4BClF3.K/c10-8-3-1-7(2-4-8)5-6-9(11,12)13;/h1-4H;/q-1;+1
InChIKeyCLAUIWZEUNNFMN-UHFFFAOYSA-N
XLogP0.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.48
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
azane;1,4-dichlorobenzene
CID 69330361
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
potassium (4-chlorophenyl)-trifluoroboranuide
CID 23682053
1-buta-1,3-diynyl-4-chlorobenzene
CID 14669596
1-chloro-4-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)benzene
CID 162415144
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
(2R)-4-(4-chlorophenyl)but-3-yn-2-amine
CID 58952384
3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
CID 155294566
4-(4-chlorophenyl)but-3-yn-1-amine
CID 116641356
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
CID 15679596
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713

Frequently Asked Questions

What is the IUPAC name of potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide?
The IUPAC name of potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide (CID 135076821) is potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide.
What is the SMILES notation for potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide?
The canonical SMILES for potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide is F[B-](F)(F)C#Cc1ccc(Cl)cc1.[K+].
What is the InChIKey of potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide?
The InChIKey is CLAUIWZEUNNFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BClF3.K/c10-8-3-1-7(2-4-8)5-6-9(11,12)13;/h1-4H;/q-1;+1.
What are the key properties of potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide?
potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide has a molecular weight of 242.48 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide is sourced from PubChem (CID 135076821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).