potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide

C9H9BF3KO3 — CID 167730412

IUPACpotassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide
SMILESCOC(=O)C(O)c1ccc([B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C9H9BF3O3.K/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;/h2-5,8,14H,1H3;/q-1;+1
InChIKeyRZRYWVLMWGIBNG-UHFFFAOYSA-N
MW272.07 g/mol
LogP-2.05
Rot. Bonds3

About potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide

potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide (PubChem CID 167730412) has the molecular formula C9H9BF3KO3 and a molecular weight of 272.07 g/mol. Its IUPAC name is potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide
PubChem CID167730412
Molecular FormulaC9H9BF3KO3
Molecular Weight272.07 g/mol
Exact Mass272.02
IUPAC Namepotassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide
SMILESCOC(=O)C(O)c1ccc([B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C9H9BF3O3.K/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;/h2-5,8,14H,1H3;/q-1;+1
InChIKeyRZRYWVLMWGIBNG-UHFFFAOYSA-N
XLogP-2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl 2-hydroxy-2-[4-(1-methoxyethyl)phenyl]acetate
CID 117321838
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
CID 160817658
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl (2R)-2-hydroxy-2-[4-(2-oxopropoxy)phenyl]acetate
CID 67575819
methyl 2-[4-(diethylaminomethyl)phenyl]-2-hydroxyacetate
CID 117381834
methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
CID 117108668
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
CID 117399691
methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
CID 117399307

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide (CID 167730412) is potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide is COC(=O)C(O)c1ccc([B-](F)(F)F)cc1.[K+].
What is the InChIKey of potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide?
The InChIKey is RZRYWVLMWGIBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3O3.K/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;/h2-5,8,14H,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide?
potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide has a molecular weight of 272.07 g/mol, XLogP of -2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[4-(1-hydroxy-2-methoxy-2-oxoethyl)phenyl]boranuide is sourced from PubChem (CID 167730412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).