2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide

C22H18BrClF8N2O2 — CID 144653315

About 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide

2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 144653315) has the molecular formula C22H18BrClF8N2O2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 144653315
• Molecular Formula: C22H18BrClF8N2O2
• Molecular Weight: 609.74 g/mol
• Exact Mass: 608.01
• IUPAC Name: 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CNCC(=O)NCC(F)(F)F.O=Cc1ccc(/C=C/C(c2cc(F)c(Cl)c(F)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C17H9BrClF5O.C5H9F3N2O/c18-13-5-9(1-3-10(13)8-25)2-4-12(17(22,23)24)11-6-14(20)16(19)15(21)7-11;1-9-2-4(11)10-3-5(6,7)8/h1-8,12H;9H,2-3H2,1H3,(H,10,11)/b4-2+
• InChIKey: MLIHLOCPQDXIPF-VEELZWTKSA-N
• XLogP: 6.44
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide (CID 144653315) is 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide is CNCC(=O)NCC(F)(F)F.O=Cc1ccc(/C=C/C(c2cc(F)c(Cl)c(F)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is MLIHLOCPQDXIPF-VEELZWTKSA-N. The full InChI is InChI=1S/C17H9BrClF5O.C5H9F3N2O/c18-13-5-9(1-3-10(13)8-25)2-4-12(17(22,23)24)11-6-14(20)16(19)15(21)7-11;1-9-2-4(11)10-3-5(6,7)8/h1-8,12H;9H,2-3H2,1H3,(H,10,11)/b4-2+;.

What are the key properties of 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?

2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 609.74 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 144653315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).