(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C16H9BrF8N4O — CID 86582565

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 86582565) has the molecular formula C16H9BrF8N4O and a molecular weight of 505.16 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
• PubChem CID: 86582565
• Molecular Formula: C16H9BrF8N4O
• Molecular Weight: 505.16 g/mol
• Exact Mass: 503.98
• IUPAC Name: (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
• SMILES: O=C(/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1
• InChI: InChI=1S/C16H9BrF8N4O/c17-11(13(30)28-5-14(18,19)6-28)4-29-7-26-12(27-29)8-1-9(15(20,21)22)3-10(2-8)16(23,24)25/h1-4,7H,5-6H2/b11-4+
• InChIKey: IVARATGUNMTJNL-NYYWCZLTSA-N
• XLogP: 4.65
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.16
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 86582565) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is O=C(/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1.

What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?

The InChIKey is IVARATGUNMTJNL-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H9BrF8N4O/c17-11(13(30)28-5-14(18,19)6-28)4-29-7-26-12(27-29)8-1-9(15(20,21)22)3-10(2-8)16(23,24)25/h1-4,7H,5-6H2/b11-4+.

What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 505.16 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 86582565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).