1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine

C22H16F13N — CID 102094259

IUPAC1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine
SMILESC/C(=N\CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16F13N/c1-13(14-7-9-16(10-8-14)15-5-3-2-4-6-15)36-12-11-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h2-10H,11-12H2,1H3/b36-13+
InChIKeyGWPJJEYASOMLKQ-FIFHTESVSA-N
MW541.35 g/mol
LogP8.29
Rot. Bonds9

About 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine

1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine (PubChem CID 102094259) has the molecular formula C22H16F13N and a molecular weight of 541.35 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine.

Molecular Properties

Compound Name1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine
PubChem CID102094259
Molecular FormulaC22H16F13N
Molecular Weight541.35 g/mol
Exact Mass541.11
IUPAC Name1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine
SMILESC/C(=N\CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16F13N/c1-13(14-7-9-16(10-8-14)15-5-3-2-4-6-15)36-12-11-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h2-10H,11-12H2,1H3/b36-13+
InChIKeyGWPJJEYASOMLKQ-FIFHTESVSA-N
XLogP8.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.35
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine?
The IUPAC name of 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine (CID 102094259) is 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine.
What is the SMILES notation for 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine?
The canonical SMILES for 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine is C/C(=N\CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine?
The InChIKey is GWPJJEYASOMLKQ-FIFHTESVSA-N. The full InChI is InChI=1S/C22H16F13N/c1-13(14-7-9-16(10-8-14)15-5-3-2-4-6-15)36-12-11-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h2-10H,11-12H2,1H3/b36-13+.
What are the key properties of 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine?
1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine has a molecular weight of 541.35 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)ethanimine is sourced from PubChem (CID 102094259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).