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

C21H14F13N — CID 102094256

IUPAC1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC/N=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H14F13N/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)10-11-35-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2/b35-12+
InChIKeyFCWMDKJZFNMPLG-RHQFVSDJSA-N
MW527.32 g/mol
LogP7.90
Rot. Bonds9

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

1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine (PubChem CID 102094256) has the molecular formula C21H14F13N and a molecular weight of 527.32 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine.

Molecular Properties

Compound Name1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine
PubChem CID102094256
Molecular FormulaC21H14F13N
Molecular Weight527.32 g/mol
Exact Mass527.09
IUPAC Name1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC/N=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H14F13N/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)10-11-35-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2/b35-12+
InChIKeyFCWMDKJZFNMPLG-RHQFVSDJSA-N
XLogP7.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.32
LogP ≤ 57.90
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)methanimine?
The IUPAC name of 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine (CID 102094256) is 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine.
What is the SMILES notation for 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine?
The canonical SMILES for 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC/N=C/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)methanimine?
The InChIKey is FCWMDKJZFNMPLG-RHQFVSDJSA-N. The full InChI is InChI=1S/C21H14F13N/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)10-11-35-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2/b35-12+.
What are the key properties of 1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine?
1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine has a molecular weight of 527.32 g/mol, XLogP of 7.90, 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)methanimine is sourced from PubChem (CID 102094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).