potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide

C8H8BClF3KO — CID 63704186

IUPACpotassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide
SMILESCc1ccc(OC[B-](F)(F)F)c(Cl)c1.[K+]
InChIInChI=1S/C8H8BClF3O.K/c1-6-2-3-8(7(10)4-6)14-5-9(11,12)13;/h2-4H,5H2,1H3;/q-1;+1
InChIKeyVRRFIJHLHJFFDL-UHFFFAOYSA-N
MW262.51 g/mol
LogP0.42
Rot. Bonds3

About potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide

potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide (PubChem CID 63704186) has the molecular formula C8H8BClF3KO and a molecular weight of 262.51 g/mol. Its IUPAC name is potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide
PubChem CID63704186
Molecular FormulaC8H8BClF3KO
Molecular Weight262.51 g/mol
Exact Mass261.99
IUPAC Namepotassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide
SMILESCc1ccc(OC[B-](F)(F)F)c(Cl)c1.[K+]
InChIInChI=1S/C8H8BClF3O.K/c1-6-2-3-8(7(10)4-6)14-5-9(11,12)13;/h2-4H,5H2,1H3;/q-1;+1
InChIKeyVRRFIJHLHJFFDL-UHFFFAOYSA-N
XLogP0.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.51
LogP ≤ 50.42
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-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
2-chloro-1-(2,2-diethoxyethoxy)-4-methylbenzene
CID 63628940
4-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 59391367
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
2-[(2-chloro-4-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366797
2-(2-chloro-4-methylphenoxy)-1-(4-methylphenyl)ethanamine
CID 62671114
N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
CID 2261894
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442
2-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)ethanone
CID 62671843
1,2-bis(fluoromethoxy)-4-methylbenzene
CID 57206944
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455

Frequently Asked Questions

What is the IUPAC name of potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide?
The IUPAC name of potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide (CID 63704186) is potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide?
The canonical SMILES for potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide is Cc1ccc(OC[B-](F)(F)F)c(Cl)c1.[K+].
What is the InChIKey of potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide?
The InChIKey is VRRFIJHLHJFFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BClF3O.K/c1-6-2-3-8(7(10)4-6)14-5-9(11,12)13;/h2-4H,5H2,1H3;/q-1;+1.
What are the key properties of potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide?
potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide has a molecular weight of 262.51 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2-chloro-4-methylphenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 63704186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).