N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline

C18H21F3NO4P — CID 10250571

IUPACN-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H21F3NO4P/c1-3-24-27(23,25-4-2)17(14-8-6-5-7-9-14)22-15-10-12-16(13-11-15)26-18(19,20)21/h5-13,17,22H,3-4H2,1-2H3
InChIKeyJYNXKWJMYVVUAB-UHFFFAOYSA-N
MW403.34 g/mol
LogP5.96
Rot. Bonds9

About N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline

N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 10250571) has the molecular formula C18H21F3NO4P and a molecular weight of 403.34 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID10250571
Molecular FormulaC18H21F3NO4P
Molecular Weight403.34 g/mol
Exact Mass403.12
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H21F3NO4P/c1-3-24-27(23,25-4-2)17(14-8-6-5-7-9-14)22-15-10-12-16(13-11-15)26-18(19,20)21/h5-13,17,22H,3-4H2,1-2H3
InChIKeyJYNXKWJMYVVUAB-UHFFFAOYSA-N
XLogP5.96
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline (CID 10250571) is N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline is CCOP(=O)(OCC)C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is JYNXKWJMYVVUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3NO4P/c1-3-24-27(23,25-4-2)17(14-8-6-5-7-9-14)22-15-10-12-16(13-11-15)26-18(19,20)21/h5-13,17,22H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline?
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 403.34 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 10250571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).