potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide

C13H15BF3KN2O — CID 114528517

IUPACpotassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
SMILESCc1ccc(OCCc2nccn2C)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C13H15BF3N2O.K/c1-10-3-4-12(11(9-10)14(15,16)17)20-8-5-13-18-6-7-19(13)2;/h3-4,6-7,9H,5,8H2,1-2H3;/q-1;+1
InChIKeyRIUPFGSCJIFUSP-UHFFFAOYSA-N
MW322.18 g/mol
LogP-0.59
Rot. Bonds5

About potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide

potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide (PubChem CID 114528517) has the molecular formula C13H15BF3KN2O and a molecular weight of 322.18 g/mol. Its IUPAC name is potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
PubChem CID114528517
Molecular FormulaC13H15BF3KN2O
Molecular Weight322.18 g/mol
Exact Mass322.09
IUPAC Namepotassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
SMILESCc1ccc(OCCc2nccn2C)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C13H15BF3N2O.K/c1-10-3-4-12(11(9-10)14(15,16)17)20-8-5-13-18-6-7-19(13)2;/h3-4,6-7,9H,5,8H2,1-2H3;/q-1;+1
InChIKeyRIUPFGSCJIFUSP-UHFFFAOYSA-N
XLogP-0.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide
CID 114528509
potassium trifluoro-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boranuide
CID 103003907
(1R)-1-[4-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 104934285
N-[[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527230
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
CID 63676021
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
1-[3-methyl-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 114528382
trifluoro-[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 63676214
2-[2-(2-methoxy-5-methylphenyl)prop-2-enyl]-1-methylimidazole
CID 89441655
(1S)-1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 104934213
2-[2-(2-iodophenoxy)ethyl]-1-methylimidazole
CID 114527999
[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528338

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide (CID 114528517) is potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide is Cc1ccc(OCCc2nccn2C)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide?
The InChIKey is RIUPFGSCJIFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3N2O.K/c1-10-3-4-12(11(9-10)14(15,16)17)20-8-5-13-18-6-7-19(13)2;/h3-4,6-7,9H,5,8H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide?
potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide has a molecular weight of 322.18 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boranuide is sourced from PubChem (CID 114528517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).