N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline

C17H20F2NO3P — CID 15195604

IUPACN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H20F2NO3P/c1-3-22-24(21,23-4-2)17(13-5-7-14(18)8-6-13)20-16-11-9-15(19)10-12-16/h5-12,17,20H,3-4H2,1-2H3
InChIKeyPRSCZQSCTJLHQH-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.34
Rot. Bonds8

About N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline

N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline (PubChem CID 15195604) has the molecular formula C17H20F2NO3P and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline
PubChem CID15195604
Molecular FormulaC17H20F2NO3P
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC NameN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H20F2NO3P/c1-3-22-24(21,23-4-2)17(13-5-7-14(18)8-6-13)20-16-11-9-15(19)10-12-16/h5-12,17,20H,3-4H2,1-2H3
InChIKeyPRSCZQSCTJLHQH-UHFFFAOYSA-N
XLogP5.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline (CID 15195604) is N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline is CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline?
The InChIKey is PRSCZQSCTJLHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2NO3P/c1-3-22-24(21,23-4-2)17(13-5-7-14(18)8-6-13)20-16-11-9-15(19)10-12-16/h5-12,17,20H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline?
N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline has a molecular weight of 355.32 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 15195604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).