(1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene

C20H16F3O2P — CID 2829310

IUPAC(1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene
SMILESO=P(OC(c1ccccc1)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16F3O2P/c21-20(22,23)19(16-10-4-1-5-11-16)25-26(24,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
InChIKeyDITGAOFNYAFBJO-UHFFFAOYSA-N
MW376.31 g/mol
LogP5.24
Rot. Bonds5

About (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene

(1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene (PubChem CID 2829310) has the molecular formula C20H16F3O2P and a molecular weight of 376.31 g/mol. Its IUPAC name is (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name(1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene
PubChem CID2829310
Molecular FormulaC20H16F3O2P
Molecular Weight376.31 g/mol
Exact Mass376.08
IUPAC Name(1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene
SMILESO=P(OC(c1ccccc1)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16F3O2P/c21-20(22,23)19(16-10-4-1-5-11-16)25-26(24,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
InChIKeyDITGAOFNYAFBJO-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 55.24
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 (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene?
The IUPAC name of (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene (CID 2829310) is (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene?
The canonical SMILES for (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene is O=P(OC(c1ccccc1)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene?
The InChIKey is DITGAOFNYAFBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3O2P/c21-20(22,23)19(16-10-4-1-5-11-16)25-26(24,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H.
What are the key properties of (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene?
(1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene has a molecular weight of 376.31 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 2829310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).