1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine

C18H14BrCl3F3N — CID 138701937

About 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine

1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine (PubChem CID 138701937) has the molecular formula C18H14BrCl3F3N and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine
• PubChem CID: 138701937
• Molecular Formula: C18H14BrCl3F3N
• Molecular Weight: 487.57 g/mol
• Exact Mass: 484.93
• IUPAC Name: 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine
• SMILES: CNCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C18H14BrCl3F3N/c1-26-9-11-4-2-10(6-14(11)19)3-5-13(18(23,24)25)12-7-15(20)17(22)16(21)8-12/h2-8,13,26H,9H2,1H3/b5-3+
• InChIKey: CVJIDOJGMMCPOU-HWKANZROSA-N
• XLogP: 7.49
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine?

The IUPAC name of 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine (CID 138701937) is 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine?

The canonical SMILES for 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine is CNCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine?

The InChIKey is CVJIDOJGMMCPOU-HWKANZROSA-N. The full InChI is InChI=1S/C18H14BrCl3F3N/c1-26-9-11-4-2-10(6-14(11)19)3-5-13(18(23,24)25)12-7-15(20)17(22)16(21)8-12/h2-8,13,26H,9H2,1H3/b5-3+.

What are the key properties of 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine?

1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine has a molecular weight of 487.57 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 138701937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).