(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H19BrF3N3O — CID 126247313

About (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126247313) has the molecular formula C21H19BrF3N3O and a molecular weight of 466.30 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126247313
• Molecular Formula: C21H19BrF3N3O
• Molecular Weight: 466.30 g/mol
• Exact Mass: 465.07
• IUPAC Name: (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCN(CC)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br
• InChI: InChI=1S/C21H19BrF3N3O/c1-3-28(4-2)19-9-8-14(11-18(19)22)10-15(13-26)20(29)27-17-7-5-6-16(12-17)21(23,24)25/h5-12H,3-4H2,1-2H3,(H,27,29)/b15-10-
• InChIKey: RKWJSDKASOBGAE-GDNBJRDFSA-N
• XLogP: 5.86
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.30
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126247313) is (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCN(CC)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.

What is the InChIKey of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is RKWJSDKASOBGAE-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H19BrF3N3O/c1-3-28(4-2)19-9-8-14(11-18(19)22)10-15(13-26)20(29)27-17-7-5-6-16(12-17)21(23,24)25/h5-12H,3-4H2,1-2H3,(H,27,29)/b15-10-.

What are the key properties of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 466.30 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126247313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).