potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide

C11H12BClF3KO — CID 106439032

IUPACpotassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
SMILESC/C(=C/Cl)COc1ccc(C)cc1[B-](F)(F)F.[K+]
InChIInChI=1S/C11H12BClF3O.K/c1-8-3-4-11(17-7-9(2)6-13)10(5-8)12(14,15)16;/h3-6H,7H2,1-2H3;/q-1;+1/b9-6-;
InChIKeyTYZSUSNKMBXGSY-BORNJIKYSA-N
MW302.57 g/mol
LogP0.57
Rot. Bonds4

About potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide

potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide (PubChem CID 106439032) has the molecular formula C11H12BClF3KO and a molecular weight of 302.57 g/mol. Its IUPAC name is potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
PubChem CID106439032
Molecular FormulaC11H12BClF3KO
Molecular Weight302.57 g/mol
Exact Mass302.03
IUPAC Namepotassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
SMILESC/C(=C/Cl)COc1ccc(C)cc1[B-](F)(F)F.[K+]
InChIInChI=1S/C11H12BClF3O.K/c1-8-3-4-11(17-7-9(2)6-13)10(5-8)12(14,15)16;/h3-6H,7H2,1-2H3;/q-1;+1/b9-6-;
InChIKeyTYZSUSNKMBXGSY-BORNJIKYSA-N
XLogP0.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.57
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 107900795
potassium [3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-fluorophenyl]-trifluoroboranuide
CID 106439057
(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol
CID 106438849
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
CID 63676021
[2-(ethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 65369939
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
potassium trifluoro-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boranuide
CID 63678321
1-(2,3-dichloroprop-2-enoxy)-2,4-dimethylbenzene
CID 79173704
[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid
CID 106439016
potassium trifluoro-[5-methyl-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 79263387
3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-methylaniline
CID 106436595
2-(2,3-dichloroprop-2-enoxy)-1-fluoro-4-methylbenzene
CID 79173807

Frequently Asked Questions

What is the IUPAC name of potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
The IUPAC name of potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide (CID 106439032) is potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
The canonical SMILES for potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide is C/C(=C/Cl)COc1ccc(C)cc1[B-](F)(F)F.[K+].
What is the InChIKey of potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
The InChIKey is TYZSUSNKMBXGSY-BORNJIKYSA-N. The full InChI is InChI=1S/C11H12BClF3O.K/c1-8-3-4-11(17-7-9(2)6-13)10(5-8)12(14,15)16;/h3-6H,7H2,1-2H3;/q-1;+1/b9-6-;.
What are the key properties of potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide has a molecular weight of 302.57 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 106439032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).