trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide

C21H19BF3OP — CID 101129621

IUPACtrifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide
SMILESCC(=O)C([B-](F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19BF3OP/c1-17(26)21(22(23,24)25)27(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,1H3
InChIKeyUAIMCFJCAZLQQC-UHFFFAOYSA-N
MW386.16 g/mol
LogP4.32
Rot. Bonds6

About trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide

trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide (PubChem CID 101129621) has the molecular formula C21H19BF3OP and a molecular weight of 386.16 g/mol. Its IUPAC name is trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide.

Molecular Properties

Compound Nametrifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide
PubChem CID101129621
Molecular FormulaC21H19BF3OP
Molecular Weight386.16 g/mol
Exact Mass386.12
IUPAC Nametrifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide
SMILESCC(=O)C([B-](F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19BF3OP/c1-17(26)21(22(23,24)25)27(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,1H3
InChIKeyUAIMCFJCAZLQQC-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-(4-phenylphenyl)propan-2-one
CID 156769575
[(2R)-1-carboxypropan-2-yl]-triphenylphosphanium
CID 139198951
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
1-hydroxyethyl(triphenyl)phosphanium chloride
CID 22164733
(1-acetamido-2-methoxy-2-oxoethyl)-triphenylphosphanium
CID 11202417
N-propan-2-yl-N-triphenylphosphaniumylcarbamate
CID 142795407
(2-formyl-3-oxobutanoyl)oxy-triphenylphosphanium
CID 57193931
(4-acetylphenyl)-triphenylphosphanium
CID 12663643
triphenyl(propan-2-yl)phosphanium hydroxide
CID 18356098
2-triphenylphosphaniumylpentanethioate
CID 12561676
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333

Frequently Asked Questions

What is the IUPAC name of trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide?
The IUPAC name of trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide (CID 101129621) is trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide.
What is the SMILES notation for trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide?
The canonical SMILES for trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide is CC(=O)C([B-](F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide?
The InChIKey is UAIMCFJCAZLQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BF3OP/c1-17(26)21(22(23,24)25)27(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,1H3.
What are the key properties of trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide?
trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide has a molecular weight of 386.16 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(2-oxo-1-triphenylphosphaniumylpropyl)boranuide is sourced from PubChem (CID 101129621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).