potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide

C14H19BF3KO2 — CID 83137054

IUPACpotassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide
SMILESCOC1CCCC(Oc2ccc([B-](F)(F)F)c(C)c2)C1.[K+]
InChIInChI=1S/C14H19BF3O2.K/c1-10-8-13(6-7-14(10)15(16,17)18)20-12-5-3-4-11(9-12)19-2;/h6-8,11-12H,3-5,9H2,1-2H3;/q-1;+1
InChIKeyHDESXSQRPPIJFC-UHFFFAOYSA-N
MW326.21 g/mol
LogP0.39
Rot. Bonds4

About potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide

potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide (PubChem CID 83137054) has the molecular formula C14H19BF3KO2 and a molecular weight of 326.21 g/mol. Its IUPAC name is potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide
PubChem CID83137054
Molecular FormulaC14H19BF3KO2
Molecular Weight326.21 g/mol
Exact Mass326.11
IUPAC Namepotassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide
SMILESCOC1CCCC(Oc2ccc([B-](F)(F)F)c(C)c2)C1.[K+]
InChIInChI=1S/C14H19BF3O2.K/c1-10-8-13(6-7-14(10)15(16,17)18)20-12-5-3-4-11(9-12)19-2;/h6-8,11-12H,3-5,9H2,1-2H3;/q-1;+1
InChIKeyHDESXSQRPPIJFC-UHFFFAOYSA-N
XLogP0.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide?
The IUPAC name of potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide (CID 83137054) is potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide?
The canonical SMILES for potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide is COC1CCCC(Oc2ccc([B-](F)(F)F)c(C)c2)C1.[K+].
What is the InChIKey of potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide?
The InChIKey is HDESXSQRPPIJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3O2.K/c1-10-8-13(6-7-14(10)15(16,17)18)20-12-5-3-4-11(9-12)19-2;/h6-8,11-12H,3-5,9H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide?
potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide has a molecular weight of 326.21 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[4-(3-methoxycyclohexyl)oxy-2-methylphenyl]boranuide is sourced from PubChem (CID 83137054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).