potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide

C11H12BClF3KO — CID 106746709

IUPACpotassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(COc1ccc(Cl)c(CC)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H12BClF3O.K/c1-3-9-6-10(4-5-11(9)13)17-7-8(2)12(14,15)16;/h4-6H,2-3,7H2,1H3;/q-1;+1
InChIKeyQYJMZSDRQYJWLV-UHFFFAOYSA-N
MW302.57 g/mol
LogP1.23
Rot. Bonds5

About potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide

potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746709) has the molecular formula C11H12BClF3KO and a molecular weight of 302.57 g/mol. Its IUPAC name is potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746709
Molecular FormulaC11H12BClF3KO
Molecular Weight302.57 g/mol
Exact Mass302.03
IUPAC Namepotassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(COc1ccc(Cl)c(CC)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C11H12BClF3O.K/c1-3-9-6-10(4-5-11(9)13)17-7-8(2)12(14,15)16;/h4-6H,2-3,7H2,1H3;/q-1;+1
InChIKeyQYJMZSDRQYJWLV-UHFFFAOYSA-N
XLogP1.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.57
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide (CID 106746709) is potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide is C=C(COc1ccc(Cl)c(CC)c1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is QYJMZSDRQYJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BClF3O.K/c1-3-9-6-10(4-5-11(9)13)17-7-8(2)12(14,15)16;/h4-6H,2-3,7H2,1H3;/q-1;+1.
What are the key properties of potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 302.57 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).