1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene

C18H20F3O3P — CID 22416499

IUPAC1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3O3P/c1-3-23-25(22,24-4-2)17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17H,3-4H2,1-2H3
InChIKeyKLCMHEFFLFRWLI-UHFFFAOYSA-N
MW372.32 g/mol
LogP6.06
Rot. Bonds7

About 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene

1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene (PubChem CID 22416499) has the molecular formula C18H20F3O3P and a molecular weight of 372.32 g/mol. Its IUPAC name is 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene
PubChem CID22416499
Molecular FormulaC18H20F3O3P
Molecular Weight372.32 g/mol
Exact Mass372.11
IUPAC Name1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3O3P/c1-3-23-25(22,24-4-2)17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17H,3-4H2,1-2H3
InChIKeyKLCMHEFFLFRWLI-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.32
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene (CID 22416499) is 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene is CCOP(=O)(OCC)C(c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene?
The InChIKey is KLCMHEFFLFRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3O3P/c1-3-23-25(22,24-4-2)17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17H,3-4H2,1-2H3.
What are the key properties of 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene?
1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene has a molecular weight of 372.32 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxyphosphoryl(phenyl)methyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 22416499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).