1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine

C14H15F7NO2P — CID 10318392

IUPAC1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine
SMILESCCOP(C)(=O)/C(=N\c1ccc(C)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F7NO2P/c1-4-24-25(3,23)11(22-10-7-5-9(2)6-8-10)12(15,16)13(17,18)14(19,20)21/h5-8H,4H2,1-3H3/b22-11-
InChIKeyXAACLYDFNKQUAI-JJFYIABZSA-N
MW393.24 g/mol
LogP5.80
Rot. Bonds6

About 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine

1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine (PubChem CID 10318392) has the molecular formula C14H15F7NO2P and a molecular weight of 393.24 g/mol. Its IUPAC name is 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine.

Molecular Properties

Compound Name1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine
PubChem CID10318392
Molecular FormulaC14H15F7NO2P
Molecular Weight393.24 g/mol
Exact Mass393.07
IUPAC Name1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine
SMILESCCOP(C)(=O)/C(=N\c1ccc(C)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F7NO2P/c1-4-24-25(3,23)11(22-10-7-5-9(2)6-8-10)12(15,16)13(17,18)14(19,20)21/h5-8H,4H2,1-3H3/b22-11-
InChIKeyXAACLYDFNKQUAI-JJFYIABZSA-N
XLogP5.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.24
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine?
The IUPAC name of 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine (CID 10318392) is 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine.
What is the SMILES notation for 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine?
The canonical SMILES for 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine is CCOP(C)(=O)/C(=N\c1ccc(C)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine?
The InChIKey is XAACLYDFNKQUAI-JJFYIABZSA-N. The full InChI is InChI=1S/C14H15F7NO2P/c1-4-24-25(3,23)11(22-10-7-5-9(2)6-8-10)12(15,16)13(17,18)14(19,20)21/h5-8H,4H2,1-3H3/b22-11-.
What are the key properties of 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine?
1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine has a molecular weight of 393.24 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methyl)phosphoryl]-2,2,3,3,4,4,4-heptafluoro-N-(4-methylphenyl)butan-1-imine is sourced from PubChem (CID 10318392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).