(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone

C21H18BrF4NO2 — CID 73444840

About (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone

(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone (PubChem CID 73444840) has the molecular formula C21H18BrF4NO2 and a molecular weight of 472.28 g/mol. Its IUPAC name is (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone.

Molecular Properties

• Compound Name: (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
• PubChem CID: 73444840
• Molecular Formula: C21H18BrF4NO2
• Molecular Weight: 472.28 g/mol
• Exact Mass: 471.05
• IUPAC Name: (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
• SMILES: C=CCN(C)CC=CCOc1c(F)c(F)c(C(=O)c2ccc(Br)cc2)c(F)c1F
• InChI: InChI=1S/C21H18BrF4NO2/c1-3-10-27(2)11-4-5-12-29-21-18(25)16(23)15(17(24)19(21)26)20(28)13-6-8-14(22)9-7-13/h3-9H,1,10-12H2,2H3
• InChIKey: CLBORUHPPVCMBJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.28
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone?

The IUPAC name of (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone (CID 73444840) is (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone.

What is the SMILES notation for (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone?

The canonical SMILES for (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone is C=CCN(C)CC=CCOc1c(F)c(F)c(C(=O)c2ccc(Br)cc2)c(F)c1F.

What is the InChIKey of (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone?

The InChIKey is CLBORUHPPVCMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF4NO2/c1-3-10-27(2)11-4-5-12-29-21-18(25)16(23)15(17(24)19(21)26)20(28)13-6-8-14(22)9-7-13/h3-9H,1,10-12H2,2H3.

What are the key properties of (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone?

(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone has a molecular weight of 472.28 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone is sourced from PubChem (CID 73444840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).