4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one

C21H19F3N4O — CID 91199819

IUPAC4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one
SMILES[H]/N=C\CC(=N\c1ccccc1C)/C(=N\[H])C(=O)C/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O/c1-14-4-2-3-5-17(14)28-18(10-12-25)20(26)19(29)11-13-27-16-8-6-15(7-9-16)21(22,23)24/h2-9,12-13,25-26H,10-11H2,1H3/b25-12-,26-20+,27-13+,28-18+
InChIKeyANWITWMONHAJDT-RMYBELNJSA-N
MW400.40 g/mol
LogP5.51
Rot. Bonds8

About 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one

4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one (PubChem CID 91199819) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one.

Molecular Properties

Compound Name4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one
PubChem CID91199819
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one
SMILES[H]/N=C\CC(=N\c1ccccc1C)/C(=N\[H])C(=O)C/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O/c1-14-4-2-3-5-17(14)28-18(10-12-25)20(26)19(29)11-13-27-16-8-6-15(7-9-16)21(22,23)24/h2-9,12-13,25-26H,10-11H2,1H3/b25-12-,26-20+,27-13+,28-18+
InChIKeyANWITWMONHAJDT-RMYBELNJSA-N
XLogP5.51
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one?
The IUPAC name of 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one (CID 91199819) is 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one.
What is the SMILES notation for 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one?
The canonical SMILES for 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one is [H]/N=C\CC(=N\c1ccccc1C)/C(=N\[H])C(=O)C/C=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one?
The InChIKey is ANWITWMONHAJDT-RMYBELNJSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-14-4-2-3-5-17(14)28-18(10-12-25)20(26)19(29)11-13-27-16-8-6-15(7-9-16)21(22,23)24/h2-9,12-13,25-26H,10-11H2,1H3/b25-12-,26-20+,27-13+,28-18+.
What are the key properties of 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one?
4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one has a molecular weight of 400.40 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diimino-5-(2-methylphenyl)imino-1-[4-(trifluoromethyl)phenyl]iminoheptan-3-one is sourced from PubChem (CID 91199819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).