4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline

C27H28ClFN2 — CID 155030632

IUPAC4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cccc(Cl)c2)ccc1NC(CCC(C)(C)F)c1ccc(C=C)cc1
InChIInChI=1S/C27H28ClFN2/c1-4-19-8-10-20(11-9-19)26(14-15-27(2,3)29)31-25-13-12-22(16-23(25)18-30)21-6-5-7-24(28)17-21/h4-13,16-18,26,30-31H,1,14-15H2,2-3H3/b30-18+
InChIKeyGDECQCXLVLMGLN-UXHLAJHPSA-N
MW434.99 g/mol
LogP8.33
Rot. Bonds9

About 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline

4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline (PubChem CID 155030632) has the molecular formula C27H28ClFN2 and a molecular weight of 434.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline
PubChem CID155030632
Molecular FormulaC27H28ClFN2
Molecular Weight434.99 g/mol
Exact Mass434.19
IUPAC Name4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cccc(Cl)c2)ccc1NC(CCC(C)(C)F)c1ccc(C=C)cc1
InChIInChI=1S/C27H28ClFN2/c1-4-19-8-10-20(11-9-19)26(14-15-27(2,3)29)31-25-13-12-22(16-23(25)18-30)21-6-5-7-24(28)17-21/h4-13,16-18,26,30-31H,1,14-15H2,2-3H3/b30-18+
InChIKeyGDECQCXLVLMGLN-UXHLAJHPSA-N
XLogP8.33
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline?
The IUPAC name of 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline (CID 155030632) is 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline?
The canonical SMILES for 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline is [H]/N=C/c1cc(-c2cccc(Cl)c2)ccc1NC(CCC(C)(C)F)c1ccc(C=C)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline?
The InChIKey is GDECQCXLVLMGLN-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H28ClFN2/c1-4-19-8-10-20(11-9-19)26(14-15-27(2,3)29)31-25-13-12-22(16-23(25)18-30)21-6-5-7-24(28)17-21/h4-13,16-18,26,30-31H,1,14-15H2,2-3H3/b30-18+.
What are the key properties of 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline?
4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline has a molecular weight of 434.99 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[1-(4-ethenylphenyl)-4-fluoro-4-methylpentyl]-2-methanimidoylaniline is sourced from PubChem (CID 155030632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).