potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide

C13H19BF3KO2 — CID 106454189

IUPACpotassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
SMILESCc1cc([B-](F)(F)F)ccc1OCCOCC(C)C.[K+]
InChIInChI=1S/C13H19BF3O2.K/c1-10(2)9-18-6-7-19-13-5-4-12(8-11(13)3)14(15,16)17;/h4-5,8,10H,6-7,9H2,1-3H3;/q-1;+1
InChIKeyQAZKGADECPVVNI-UHFFFAOYSA-N
MW314.20 g/mol
LogP0.10
Rot. Bonds7

About potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide

potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide (PubChem CID 106454189) has the molecular formula C13H19BF3KO2 and a molecular weight of 314.20 g/mol. Its IUPAC name is potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
PubChem CID106454189
Molecular FormulaC13H19BF3KO2
Molecular Weight314.20 g/mol
Exact Mass314.11
IUPAC Namepotassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
SMILESCc1cc([B-](F)(F)F)ccc1OCCOCC(C)C.[K+]
InChIInChI=1S/C13H19BF3O2.K/c1-10(2)9-18-6-7-19-13-5-4-12(8-11(13)3)14(15,16)17;/h4-5,8,10H,6-7,9H2,1-3H3;/q-1;+1
InChIKeyQAZKGADECPVVNI-UHFFFAOYSA-N
XLogP0.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 50.10
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-[3-methyl-4-(2-methylpropoxy)phenyl]boranuide
CID 63677895
potassium trifluoro-[4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
CID 106454185
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
CID 104648209
potassium trifluoro-(4-hexoxy-3-methylphenyl)boranuide
CID 63675475
trifluoro-(3-methyl-4-pentoxyphenyl)boranuide
CID 63677890
potassium trifluoro-[4-(methoxymethoxy)-3-methylphenyl]boranuide
CID 65364399
potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
CID 63678251
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
CID 65098183
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
potassium [4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-trifluoroboranuide
CID 63676426
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide?
The IUPAC name of potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide (CID 106454189) is potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide is Cc1cc([B-](F)(F)F)ccc1OCCOCC(C)C.[K+].
What is the InChIKey of potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide?
The InChIKey is QAZKGADECPVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF3O2.K/c1-10(2)9-18-6-7-19-13-5-4-12(8-11(13)3)14(15,16)17;/h4-5,8,10H,6-7,9H2,1-3H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide?
potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide has a molecular weight of 314.20 g/mol, XLogP of 0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide is sourced from PubChem (CID 106454189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).