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

C10H9BF7KO — CID 115514504

IUPACpotassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
SMILESFc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C10H9BF7O.K/c12-7-2-3-9(8(6-7)11(16,17)18)19-5-1-4-10(13,14)15;/h2-3,6H,1,4-5H2;/q-1;+1
InChIKeyRMHKMUFPKPZCHI-UHFFFAOYSA-N
MW328.08 g/mol
LogP0.61
Rot. Bonds5

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

potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide (PubChem CID 115514504) has the molecular formula C10H9BF7KO and a molecular weight of 328.08 g/mol. Its IUPAC name is potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
PubChem CID115514504
Molecular FormulaC10H9BF7KO
Molecular Weight328.08 g/mol
Exact Mass328.03
IUPAC Namepotassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
SMILESFc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C10H9BF7O.K/c12-7-2-3-9(8(6-7)11(16,17)18)19-5-1-4-10(13,14)15;/h2-3,6H,1,4-5H2;/q-1;+1
InChIKeyRMHKMUFPKPZCHI-UHFFFAOYSA-N
XLogP0.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 50.61
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-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 104706270
trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
CID 104648215
potassium trifluoro-[5-fluoro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]boranuide
CID 106705318
trifluoro-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
potassium trifluoro-[5-fluoro-2-(3-phenylpropoxy)phenyl]boranuide
CID 113233035
potassium trifluoro-[5-fluoro-2-(3-methylbut-3-enoxy)phenyl]boranuide
CID 114472982
[4-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 115514513
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326287
trifluoro-[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]boranuide
CID 63704334
potassium trifluoro-[5-fluoro-2-(2-methylidenebutoxy)phenyl]boranuide
CID 66044783
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide (CID 115514504) is potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide is Fc1ccc(OCCCC(F)(F)F)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
The InChIKey is RMHKMUFPKPZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BF7O.K/c12-7-2-3-9(8(6-7)11(16,17)18)19-5-1-4-10(13,14)15;/h2-3,6H,1,4-5H2;/q-1;+1.
What are the key properties of potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide?
potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide has a molecular weight of 328.08 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[5-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boranuide is sourced from PubChem (CID 115514504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).