N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline

C18H21F3NO3P — CID 3409146

IUPACN-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3NO3P/c1-3-24-26(23,25-4-2)17(22-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17,22H,3-4H2,1-2H3
InChIKeyWCZBRGHDLQMGCN-UHFFFAOYSA-N
MW387.34 g/mol
LogP6.08
Rot. Bonds8

About N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline

N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 3409146) has the molecular formula C18H21F3NO3P and a molecular weight of 387.34 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID3409146
Molecular FormulaC18H21F3NO3P
Molecular Weight387.34 g/mol
Exact Mass387.12
IUPAC NameN-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H21F3NO3P/c1-3-24-26(23,25-4-2)17(22-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17,22H,3-4H2,1-2H3
InChIKeyWCZBRGHDLQMGCN-UHFFFAOYSA-N
XLogP6.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 56.08
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-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 3409146) is N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline is CCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is WCZBRGHDLQMGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3NO3P/c1-3-24-26(23,25-4-2)17(22-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(19,20)21/h5-13,17,22H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline?
N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 387.34 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 3409146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).