7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one

C22H15F2NO — CID 3697213

IUPAC7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one
SMILESO=C1C(=CNc2ccc(F)cc2)C(c2ccccc2)c2cccc(F)c21
InChIInChI=1S/C22H15F2NO/c23-15-9-11-16(12-10-15)25-13-18-20(14-5-2-1-3-6-14)17-7-4-8-19(24)21(17)22(18)26/h1-13,20,25H
InChIKeyJYUPBYGTDSQHTH-UHFFFAOYSA-N
MW347.36 g/mol
LogP5.29
Rot. Bonds3

About 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one

7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one (PubChem CID 3697213) has the molecular formula C22H15F2NO and a molecular weight of 347.36 g/mol. Its IUPAC name is 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one
PubChem CID3697213
Molecular FormulaC22H15F2NO
Molecular Weight347.36 g/mol
Exact Mass347.11
IUPAC Name7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one
SMILESO=C1C(=CNc2ccc(F)cc2)C(c2ccccc2)c2cccc(F)c21
InChIInChI=1S/C22H15F2NO/c23-15-9-11-16(12-10-15)25-13-18-20(14-5-2-1-3-6-14)17-7-4-8-19(24)21(17)22(18)26/h1-13,20,25H
InChIKeyJYUPBYGTDSQHTH-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one?
The IUPAC name of 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one (CID 3697213) is 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one.
What is the SMILES notation for 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one?
The canonical SMILES for 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one is O=C1C(=CNc2ccc(F)cc2)C(c2ccccc2)c2cccc(F)c21.
What is the InChIKey of 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one?
The InChIKey is JYUPBYGTDSQHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO/c23-15-9-11-16(12-10-15)25-13-18-20(14-5-2-1-3-6-14)17-7-4-8-19(24)21(17)22(18)26/h1-13,20,25H.
What are the key properties of 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one?
7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one has a molecular weight of 347.36 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(4-fluoroanilino)methylidene]-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 3697213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).