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

C11H12BF6KO2 — CID 104706270

IUPACpotassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
SMILESCOc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C11H12BF6O2.K/c1-19-8-3-4-10(9(7-8)12(16,17)18)20-6-2-5-11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1
InChIKeyZTOGAENPGDKORP-UHFFFAOYSA-N
MW340.11 g/mol
LogP0.47
Rot. Bonds6

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

potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide (PubChem CID 104706270) has the molecular formula C11H12BF6KO2 and a molecular weight of 340.11 g/mol. Its IUPAC name is potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
PubChem CID104706270
Molecular FormulaC11H12BF6KO2
Molecular Weight340.11 g/mol
Exact Mass340.05
IUPAC Namepotassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
SMILESCOc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C11H12BF6O2.K/c1-19-8-3-4-10(9(7-8)12(16,17)18)20-6-2-5-11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1
InChIKeyZTOGAENPGDKORP-UHFFFAOYSA-N
XLogP0.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]boranuide
CID 104706284
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514504
trifluoro-[5-methoxy-2-(2-methoxyethoxy)phenyl]boranuide
CID 104706273
[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide
CID 114525803
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide
CID 114279067
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169
potassium trifluoro-[5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135604

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide (CID 104706270) is potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide is COc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The InChIKey is ZTOGAENPGDKORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BF6O2.K/c1-19-8-3-4-10(9(7-8)12(16,17)18)20-6-2-5-11(13,14)15;/h3-4,7H,2,5-6H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide has a molecular weight of 340.11 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide is sourced from PubChem (CID 104706270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).