potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide

C18H19B2F3KN — CID 162412790

IUPACpotassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide
SMILESCC(C)c1ccc2c(c1)C=CB(c1ccccc1)N2C[B-](F)(F)F.[K+]
InChIInChI=1S/C18H19B2F3N.K/c1-14(2)15-8-9-18-16(12-15)10-11-19(17-6-4-3-5-7-17)24(18)13-20(21,22)23;/h3-12,14H,13H2,1-2H3;/q-1;+1
InChIKeyAQMIVCLCEWPXCO-UHFFFAOYSA-N
MW367.07 g/mol
LogP1.47
Rot. Bonds4

About potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide

potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide (PubChem CID 162412790) has the molecular formula C18H19B2F3KN and a molecular weight of 367.07 g/mol. Its IUPAC name is potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide
PubChem CID162412790
Molecular FormulaC18H19B2F3KN
Molecular Weight367.07 g/mol
Exact Mass367.13
IUPAC Namepotassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide
SMILESCC(C)c1ccc2c(c1)C=CB(c1ccccc1)N2C[B-](F)(F)F.[K+]
InChIInChI=1S/C18H19B2F3N.K/c1-14(2)15-8-9-18-16(12-15)10-11-19(17-6-4-3-5-7-17)24(18)13-20(21,22)23;/h3-12,14H,13H2,1-2H3;/q-1;+1
InChIKeyAQMIVCLCEWPXCO-UHFFFAOYSA-N
XLogP1.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.07
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide (CID 162412790) is potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide is CC(C)c1ccc2c(c1)C=CB(c1ccccc1)N2C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide?
The InChIKey is AQMIVCLCEWPXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19B2F3N.K/c1-14(2)15-8-9-18-16(12-15)10-11-19(17-6-4-3-5-7-17)24(18)13-20(21,22)23;/h3-12,14H,13H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide?
potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide has a molecular weight of 367.07 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(2-phenyl-6-propan-2-yl-1,2-benzazaborinin-1-yl)methyl]boranuide is sourced from PubChem (CID 162412790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).