potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide

C12H17BF3KO — CID 63676021

IUPACpotassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
SMILESCc1ccc(OCCC(C)C)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C12H17BF3O.K/c1-9(2)6-7-17-12-5-4-10(3)8-11(12)13(14,15)16;/h4-5,8-9H,6-7H2,1-3H3;/q-1;+1
InChIKeySEVOAVSGWMYQBZ-UHFFFAOYSA-N
MW284.17 g/mol
LogP0.48
Rot. Bonds5

About potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide

potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide (PubChem CID 63676021) has the molecular formula C12H17BF3KO and a molecular weight of 284.17 g/mol. Its IUPAC name is potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
PubChem CID63676021
Molecular FormulaC12H17BF3KO
Molecular Weight284.17 g/mol
Exact Mass284.10
IUPAC Namepotassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
SMILESCc1ccc(OCCC(C)C)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C12H17BF3O.K/c1-9(2)6-7-17-12-5-4-10(3)8-11(12)13(14,15)16;/h4-5,8-9H,6-7H2,1-3H3;/q-1;+1
InChIKeySEVOAVSGWMYQBZ-UHFFFAOYSA-N
XLogP0.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 50.48
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

potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
1-fluoro-4-methyl-2-(3-methylbutoxy)benzene
CID 64854132
potassium trifluoro-[2-(4-methylpentoxy)phenyl]boranuide
CID 83158350
1-[5-methyl-2-(3-methylbutoxy)phenyl]ethanamine
CID 43504992
[2-(ethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 65369939
(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
CID 63678318
1-[5-methyl-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 55200535
potassium trifluoro-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boranuide
CID 103003907
potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
CID 114528517
[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 107900795
trifluoro-[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 63676214
potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 106439032

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide (CID 63676021) is potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide is Cc1ccc(OCCC(C)C)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide?
The InChIKey is SEVOAVSGWMYQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O.K/c1-9(2)6-7-17-12-5-4-10(3)8-11(12)13(14,15)16;/h4-5,8-9H,6-7H2,1-3H3;/q-1;+1.
What are the key properties of potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide?
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide has a molecular weight of 284.17 g/mol, XLogP of 0.48, 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-(3-methylbutoxy)phenyl]boranuide is sourced from PubChem (CID 63676021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).