N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline

C18H20F4NO3P — CID 3816803

IUPACN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H20F4NO3P/c1-3-25-27(24,26-4-2)17(13-8-10-15(19)11-9-13)23-16-7-5-6-14(12-16)18(20,21)22/h5-12,17,23H,3-4H2,1-2H3
InChIKeyBMKMSESLGWFBTE-UHFFFAOYSA-N
MW405.33 g/mol
LogP6.22
Rot. Bonds8

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

N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 3816803) has the molecular formula C18H20F4NO3P and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID3816803
Molecular FormulaC18H20F4NO3P
Molecular Weight405.33 g/mol
Exact Mass405.11
IUPAC NameN-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H20F4NO3P/c1-3-25-27(24,26-4-2)17(13-8-10-15(19)11-9-13)23-16-7-5-6-14(12-16)18(20,21)22/h5-12,17,23H,3-4H2,1-2H3
InChIKeyBMKMSESLGWFBTE-UHFFFAOYSA-N
XLogP6.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 56.22
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-(trifluoromethyl)aniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline (CID 3816803) is N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline is CCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is BMKMSESLGWFBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4NO3P/c1-3-25-27(24,26-4-2)17(13-8-10-15(19)11-9-13)23-16-7-5-6-14(12-16)18(20,21)22/h5-12,17,23H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 405.33 g/mol, XLogP of 6.22, 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-(trifluoromethyl)aniline is sourced from PubChem (CID 3816803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).