N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline

C18H23FNO3P — CID 15945586

IUPACN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(C)c1)c1ccc(F)cc1
InChIInChI=1S/C18H23FNO3P/c1-4-22-24(21,23-5-2)18(15-9-11-16(19)12-10-15)20-17-8-6-7-14(3)13-17/h6-13,18,20H,4-5H2,1-3H3
InChIKeyWVRYZKBUNRHWCZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP5.51
Rot. Bonds8

About N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline

N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline (PubChem CID 15945586) has the molecular formula C18H23FNO3P and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline
PubChem CID15945586
Molecular FormulaC18H23FNO3P
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC NameN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(C)c1)c1ccc(F)cc1
InChIInChI=1S/C18H23FNO3P/c1-4-22-24(21,23-5-2)18(15-9-11-16(19)12-10-15)20-17-8-6-7-14(3)13-17/h6-13,18,20H,4-5H2,1-3H3
InChIKeyWVRYZKBUNRHWCZ-UHFFFAOYSA-N
XLogP5.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 55.51
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 N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline (CID 15945586) is N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline is CCOP(=O)(OCC)C(Nc1cccc(C)c1)c1ccc(F)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline?
The InChIKey is WVRYZKBUNRHWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FNO3P/c1-4-22-24(21,23-5-2)18(15-9-11-16(19)12-10-15)20-17-8-6-7-14(3)13-17/h6-13,18,20H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline?
N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-methylaniline has a molecular weight of 351.36 g/mol, XLogP of 5.51, 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]-3-methylaniline is sourced from PubChem (CID 15945586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).