3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione

C19H12F6N2O2 — CID 14968247

IUPAC3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESO=C(C(=CN(/N=C/c1ccccc1)c1ccccc1)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H12F6N2O2/c20-18(21,22)16(28)15(17(29)19(23,24)25)12-27(14-9-5-2-6-10-14)26-11-13-7-3-1-4-8-13/h1-12H/b26-11+
InChIKeyMOSYIZSYKMFEQJ-KBKYJPHKSA-N
MW414.31 g/mol
LogP4.67
Rot. Bonds6

About 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione

3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione (PubChem CID 14968247) has the molecular formula C19H12F6N2O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione.

Molecular Properties

Compound Name3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
PubChem CID14968247
Molecular FormulaC19H12F6N2O2
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESO=C(C(=CN(/N=C/c1ccccc1)c1ccccc1)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H12F6N2O2/c20-18(21,22)16(28)15(17(29)19(23,24)25)12-27(14-9-5-2-6-10-14)26-11-13-7-3-1-4-8-13/h1-12H/b26-11+
InChIKeyMOSYIZSYKMFEQJ-KBKYJPHKSA-N
XLogP4.67
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The IUPAC name of 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione (CID 14968247) is 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione.
What is the SMILES notation for 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The canonical SMILES for 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione is O=C(C(=CN(/N=C/c1ccccc1)c1ccccc1)C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The InChIKey is MOSYIZSYKMFEQJ-KBKYJPHKSA-N. The full InChI is InChI=1S/C19H12F6N2O2/c20-18(21,22)16(28)15(17(29)19(23,24)25)12-27(14-9-5-2-6-10-14)26-11-13-7-3-1-4-8-13/h1-12H/b26-11+.
What are the key properties of 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione has a molecular weight of 414.31 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-[(E)-benzylideneamino]anilino)methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione is sourced from PubChem (CID 14968247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).