potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide

C10H10BF3KNO — CID 65470810

IUPACpotassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
SMILESCc1cc(C#N)cc(C)c1OC[B-](F)(F)F.[K+]
InChIInChI=1S/C10H10BF3NO.K/c1-7-3-9(5-15)4-8(2)10(7)16-6-11(12,13)14;/h3-4H,6H2,1-2H3;/q-1;+1
InChIKeyIXQZIIAPWQVZHR-UHFFFAOYSA-N
MW267.10 g/mol
LogP-0.06
Rot. Bonds3

About potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide

potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide (PubChem CID 65470810) has the molecular formula C10H10BF3KNO and a molecular weight of 267.10 g/mol. Its IUPAC name is potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
PubChem CID65470810
Molecular FormulaC10H10BF3KNO
Molecular Weight267.10 g/mol
Exact Mass267.04
IUPAC Namepotassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
SMILESCc1cc(C#N)cc(C)c1OC[B-](F)(F)F.[K+]
InChIInChI=1S/C10H10BF3NO.K/c1-7-3-9(5-15)4-8(2)10(7)16-6-11(12,13)14;/h3-4H,6H2,1-2H3;/q-1;+1
InChIKeyIXQZIIAPWQVZHR-UHFFFAOYSA-N
XLogP-0.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.10
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[(2,4,6-trimethylphenoxy)methyl]boranuide
CID 63705472
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
CID 65454290
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
4-(dimethylaminosulfanylmethoxy)-3,5-dimethylbenzonitrile
CID 91583989
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803

Frequently Asked Questions

What is the IUPAC name of potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide?
The IUPAC name of potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide (CID 65470810) is potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide?
The canonical SMILES for potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide is Cc1cc(C#N)cc(C)c1OC[B-](F)(F)F.[K+].
What is the InChIKey of potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide?
The InChIKey is IXQZIIAPWQVZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3NO.K/c1-7-3-9(5-15)4-8(2)10(7)16-6-11(12,13)14;/h3-4H,6H2,1-2H3;/q-1;+1.
What are the key properties of potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide?
potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide has a molecular weight of 267.10 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 65470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).