1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine

C12H15F3NO2P — CID 10379611

IUPAC1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine
SMILESCCOP(C)(=O)/C(=N/c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H15F3NO2P/c1-4-18-19(3,17)11(12(13,14)15)16-10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3/b16-11+
InChIKeyNQYSHLRSUYIGDQ-LFIBNONCSA-N
MW293.22 g/mol
LogP4.53
Rot. Bonds4

About 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine

1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine (PubChem CID 10379611) has the molecular formula C12H15F3NO2P and a molecular weight of 293.22 g/mol. Its IUPAC name is 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine.

Molecular Properties

Compound Name1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine
PubChem CID10379611
Molecular FormulaC12H15F3NO2P
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine
SMILESCCOP(C)(=O)/C(=N/c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H15F3NO2P/c1-4-18-19(3,17)11(12(13,14)15)16-10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3/b16-11+
InChIKeyNQYSHLRSUYIGDQ-LFIBNONCSA-N
XLogP4.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine?
The IUPAC name of 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine (CID 10379611) is 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine.
What is the SMILES notation for 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine?
The canonical SMILES for 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine is CCOP(C)(=O)/C(=N/c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine?
The InChIKey is NQYSHLRSUYIGDQ-LFIBNONCSA-N. The full InChI is InChI=1S/C12H15F3NO2P/c1-4-18-19(3,17)11(12(13,14)15)16-10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3/b16-11+.
What are the key properties of 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine?
1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine has a molecular weight of 293.22 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methyl)phosphoryl]-2,2,2-trifluoro-N-(4-methylphenyl)ethanimine is sourced from PubChem (CID 10379611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).