2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

C22H15F4NOS — CID 70441055

IUPAC2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=CC2C(F)=Cc3ccccc32)S1
InChIInChI=1S/C22H15F4NOS/c1-27-21-19(13-6-4-7-14(9-13)22(24,25)26)20(28)18(29-21)11-16-15-8-3-2-5-12(15)10-17(16)23/h2-11,16,27H,1H3
InChIKeyJZHWHZFFGLIJIE-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.90
Rot. Bonds3

About 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (PubChem CID 70441055) has the molecular formula C22H15F4NOS and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.

Molecular Properties

Compound Name2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
PubChem CID70441055
Molecular FormulaC22H15F4NOS
Molecular Weight417.43 g/mol
Exact Mass417.08
IUPAC Name2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=CC2C(F)=Cc3ccccc32)S1
InChIInChI=1S/C22H15F4NOS/c1-27-21-19(13-6-4-7-14(9-13)22(24,25)26)20(28)18(29-21)11-16-15-8-3-2-5-12(15)10-17(16)23/h2-11,16,27H,1H3
InChIKeyJZHWHZFFGLIJIE-UHFFFAOYSA-N
XLogP5.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The IUPAC name of 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (CID 70441055) is 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.
What is the SMILES notation for 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The canonical SMILES for 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is CNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=CC2C(F)=Cc3ccccc32)S1.
What is the InChIKey of 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The InChIKey is JZHWHZFFGLIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4NOS/c1-27-21-19(13-6-4-7-14(9-13)22(24,25)26)20(28)18(29-21)11-16-15-8-3-2-5-12(15)10-17(16)23/h2-11,16,27H,1H3.
What are the key properties of 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one has a molecular weight of 417.43 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is sourced from PubChem (CID 70441055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).