2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone

C21H16F3O2P — CID 135035115

IUPAC2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3O2P/c22-21(23,24)17-13-11-16(12-14-17)20(25)15-27(26,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyJKJJWBBTIHQIMT-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.90
Rot. Bonds5

About 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone

2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 135035115) has the molecular formula C21H16F3O2P and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID135035115
Molecular FormulaC21H16F3O2P
Molecular Weight388.33 g/mol
Exact Mass388.08
IUPAC Name2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3O2P/c22-21(23,24)17-13-11-16(12-14-17)20(25)15-27(26,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyJKJJWBBTIHQIMT-UHFFFAOYSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone (CID 135035115) is 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(CP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JKJJWBBTIHQIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3O2P/c22-21(23,24)17-13-11-16(12-14-17)20(25)15-27(26,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2.
What are the key properties of 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone?
2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 388.33 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 135035115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).