4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline

C21H23F3N3OP — CID 169246475

IUPAC4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCCP(=O)(CC)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H23F3N3OP/c1-4-29(28,5-2)17-10-11-19(18(12-17)20-13-27(3)14-25-20)26-16-8-6-15(7-9-16)21(22,23)24/h6-14,26H,4-5H2,1-3H3
InChIKeyBIPUVGXKQBPOHR-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.88
Rot. Bonds6

About 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline

4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 169246475) has the molecular formula C21H23F3N3OP and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID169246475
Molecular FormulaC21H23F3N3OP
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCCP(=O)(CC)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C21H23F3N3OP/c1-4-29(28,5-2)17-10-11-19(18(12-17)20-13-27(3)14-25-20)26-16-8-6-15(7-9-16)21(22,23)24/h6-14,26H,4-5H2,1-3H3
InChIKeyBIPUVGXKQBPOHR-UHFFFAOYSA-N
XLogP5.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 169246475) is 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline is CCP(=O)(CC)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.
What is the InChIKey of 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is BIPUVGXKQBPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N3OP/c1-4-29(28,5-2)17-10-11-19(18(12-17)20-13-27(3)14-25-20)26-16-8-6-15(7-9-16)21(22,23)24/h6-14,26H,4-5H2,1-3H3.
What are the key properties of 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 421.40 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 169246475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).