potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide

C11H12BF6KO — CID 115514502

IUPACpotassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
SMILESCc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C11H12BF6O.K/c1-8-3-4-10(9(7-8)12(16,17)18)19-6-2-5-11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1
InChIKeyKJSIMMQVUZMJKK-UHFFFAOYSA-N
MW324.11 g/mol
LogP0.77
Rot. Bonds5

About potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide

potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide (PubChem CID 115514502) has the molecular formula C11H12BF6KO and a molecular weight of 324.11 g/mol. Its IUPAC name is potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
PubChem CID115514502
Molecular FormulaC11H12BF6KO
Molecular Weight324.11 g/mol
Exact Mass324.05
IUPAC Namepotassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
SMILESCc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C11H12BF6O.K/c1-8-3-4-10(9(7-8)12(16,17)18)19-6-2-5-11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1
InChIKeyKJSIMMQVUZMJKK-UHFFFAOYSA-N
XLogP0.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514504
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 104706270
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
CID 63676021
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 113327213
[2-(ethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 65369939
potassium trifluoro-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boranuide
CID 63678321
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513238
potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
CID 114528517
potassium trifluoro-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boranuide
CID 103003907
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide (CID 115514502) is potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide is Cc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The InChIKey is KJSIMMQVUZMJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BF6O.K/c1-8-3-4-10(9(7-8)12(16,17)18)19-6-2-5-11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide has a molecular weight of 324.11 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide is sourced from PubChem (CID 115514502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).