(E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine

C13H17F3NO3P — CID 6246074

IUPAC(E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
SMILESCCOP(=O)(OCC)C(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H17F3NO3P/c1-3-19-21(18,20-4-2)12(13(14,15)16)17-10-11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b17-10+
InChIKeyXMQFBXHNFMDJSJ-LICLKQGHSA-N
MW323.25 g/mol
LogP4.26
Rot. Bonds7

About (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine

(E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine (PubChem CID 6246074) has the molecular formula C13H17F3NO3P and a molecular weight of 323.25 g/mol. Its IUPAC name is (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
PubChem CID6246074
Molecular FormulaC13H17F3NO3P
Molecular Weight323.25 g/mol
Exact Mass323.09
IUPAC Name(E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
SMILESCCOP(=O)(OCC)C(/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H17F3NO3P/c1-3-19-21(18,20-4-2)12(13(14,15)16)17-10-11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b17-10+
InChIKeyXMQFBXHNFMDJSJ-LICLKQGHSA-N
XLogP4.26
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(2-diethoxyphosphorylpropan-2-yl)-1-phenylmethanimine oxide
CID 9948221
N-(2-diethoxyphosphorylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]methanimine oxide
CID 127048815
N-(diethoxyphosphorylmethyl)-1-phenylmethanimine
CID 2773681
Diethyl-N-benzylideneaminomethylphosphonate
CID 9582088
(E)-N-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-1-(4-fluorophenyl)methanimine
CID 11850982
(E)-N-(diethoxyphosphorylmethyl)-1-(4-fluorophenyl)methanimine
CID 46188620
1-(Diethoxyphosphinoyl)-4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)-2-azabut-1-ene
CID 129764241
a-(Benzylideneamino)trifluoroethylphosphonate
CID 129764986
(E)-N-(diethoxyphosphorylmethyl)-1-[4-(trifluoromethyl)phenyl]methanimine
CID 139254802
[(E)-(diethoxyphosphorylhydrazinylidene)methyl]benzene
CID 13585918
Diisopropyl (benzylideneaminomethyl)phosphonate
CID 13740527
N-benzylidene-1-diethoxyphosphoryl-1-methylethylamine
CID 129802974

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
The IUPAC name of (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine (CID 6246074) is (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine.
What is the SMILES notation for (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
The canonical SMILES for (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine is CCOP(=O)(OCC)C(/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
The InChIKey is XMQFBXHNFMDJSJ-LICLKQGHSA-N. The full InChI is InChI=1S/C13H17F3NO3P/c1-3-19-21(18,20-4-2)12(13(14,15)16)17-10-11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3/b17-10+.
What are the key properties of (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
(E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine has a molecular weight of 323.25 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine is sourced from PubChem (CID 6246074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).