2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C17H9Br2F3N2O2 — CID 4098860

About 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4098860) has the molecular formula C17H9Br2F3N2O2 and a molecular weight of 490.07 g/mol. Its IUPAC name is 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 4098860
• Molecular Formula: C17H9Br2F3N2O2
• Molecular Weight: 490.07 g/mol
• Exact Mass: 487.90
• IUPAC Name: 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#CC(=Cc1cc(Br)c(O)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C17H9Br2F3N2O2/c18-13-5-9(6-14(19)15(13)25)4-10(8-23)16(26)24-12-3-1-2-11(7-12)17(20,21)22/h1-7,25H,(H,24,26)
• InChIKey: IXZCLYJWALRSNO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 4098860) is 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=Cc1cc(Br)c(O)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is IXZCLYJWALRSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2F3N2O2/c18-13-5-9(6-14(19)15(13)25)4-10(8-23)16(26)24-12-3-1-2-11(7-12)17(20,21)22/h1-7,25H,(H,24,26).

What are the key properties of 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 490.07 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4098860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).