2-diethoxyphosphoryl-5-(trifluoromethyl)aniline

C11H15F3NO3P — CID 166609975

IUPAC2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
SMILESCCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H15F3NO3P/c1-3-17-19(16,18-4-2)10-6-5-8(7-9(10)15)11(12,13)14/h5-7H,3-4,15H2,1-2H3
InChIKeyTVSBZPDFGSNKGV-UHFFFAOYSA-N
MW297.21 g/mol
LogP3.18
Rot. Bonds5

About 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline

2-diethoxyphosphoryl-5-(trifluoromethyl)aniline (PubChem CID 166609975) has the molecular formula C11H15F3NO3P and a molecular weight of 297.21 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
PubChem CID166609975
Molecular FormulaC11H15F3NO3P
Molecular Weight297.21 g/mol
Exact Mass297.07
IUPAC Name2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
SMILESCCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H15F3NO3P/c1-3-17-19(16,18-4-2)10-6-5-8(7-9(10)15)11(12,13)14/h5-7H,3-4,15H2,1-2H3
InChIKeyTVSBZPDFGSNKGV-UHFFFAOYSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline (CID 166609975) is 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline is CCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline?
The InChIKey is TVSBZPDFGSNKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3NO3P/c1-3-17-19(16,18-4-2)10-6-5-8(7-9(10)15)11(12,13)14/h5-7H,3-4,15H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline?
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline has a molecular weight of 297.21 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 166609975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).