5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

C22H13F4NOS — CID 70441029

IUPAC5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=Cc2c(F)ccc3ccccc23)S1
InChIInChI=1S/C22H13F4NOS/c23-17-9-8-12-4-1-2-7-15(12)16(17)11-18-20(28)19(21(27)29-18)13-5-3-6-14(10-13)22(24,25)26/h1-11H,27H2
InChIKeyXDYGDYIHUGYHEA-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.98
Rot. Bonds2

About 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (PubChem CID 70441029) has the molecular formula C22H13F4NOS and a molecular weight of 415.41 g/mol. Its IUPAC name is 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.

Molecular Properties

Compound Name5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
PubChem CID70441029
Molecular FormulaC22H13F4NOS
Molecular Weight415.41 g/mol
Exact Mass415.07
IUPAC Name5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=Cc2c(F)ccc3ccccc23)S1
InChIInChI=1S/C22H13F4NOS/c23-17-9-8-12-4-1-2-7-15(12)16(17)11-18-20(28)19(21(27)29-18)13-5-3-6-14(10-13)22(24,25)26/h1-11H,27H2
InChIKeyXDYGDYIHUGYHEA-UHFFFAOYSA-N
XLogP5.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.98
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 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The IUPAC name of 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (CID 70441029) is 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.
What is the SMILES notation for 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The canonical SMILES for 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is NC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=Cc2c(F)ccc3ccccc23)S1.
What is the InChIKey of 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The InChIKey is XDYGDYIHUGYHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4NOS/c23-17-9-8-12-4-1-2-7-15(12)16(17)11-18-20(28)19(21(27)29-18)13-5-3-6-14(10-13)22(24,25)26/h1-11H,27H2.
What are the key properties of 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one has a molecular weight of 415.41 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is sourced from PubChem (CID 70441029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).