1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one

C17H9BrCl3F4NO3 — CID 56949546

About 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one

1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one (PubChem CID 56949546) has the molecular formula C17H9BrCl3F4NO3 and a molecular weight of 537.52 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one
• PubChem CID: 56949546
• Molecular Formula: C17H9BrCl3F4NO3
• Molecular Weight: 537.52 g/mol
• Exact Mass: 534.88
• IUPAC Name: 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one
• SMILES: O=C(CC(C[N+](=O)[O-])(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc(F)c(Br)c1
• InChI: InChI=1S/C17H9BrCl3F4NO3/c18-10-3-8(1-2-13(10)22)14(27)6-16(7-26(28)29,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2
• InChIKey: GQVWKCALQVTOHQ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 60.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one?

The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one (CID 56949546) is 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one.

What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one?

The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one is O=C(CC(C[N+](=O)[O-])(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc(F)c(Br)c1.

What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one?

The InChIKey is GQVWKCALQVTOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrCl3F4NO3/c18-10-3-8(1-2-13(10)22)14(27)6-16(7-26(28)29,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2.

What are the key properties of 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one?

1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one has a molecular weight of 537.52 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one is sourced from PubChem (CID 56949546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).