1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine

C24H17Cl3F6N2 — CID 141463517

About 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine

1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine (PubChem CID 141463517) has the molecular formula C24H17Cl3F6N2 and a molecular weight of 553.76 g/mol. Its IUPAC name is 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine.

Molecular Properties

• Compound Name: 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine
• PubChem CID: 141463517
• Molecular Formula: C24H17Cl3F6N2
• Molecular Weight: 553.76 g/mol
• Exact Mass: 552.04
• IUPAC Name: 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine
• SMILES: NC(Cc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H17Cl3F6N2/c25-18-10-15(11-19(26)22(18)27)16(23(28,29)30)7-5-13-4-6-14(17(9-13)24(31,32)33)12-20(34)21-3-1-2-8-35-21/h1-11,16,20H,12,34H2/b7-5+
• InChIKey: DWMRNBZUUSDXOM-FNORWQNLSA-N
• XLogP: 8.66
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine?

The IUPAC name of 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine (CID 141463517) is 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine.

What is the SMILES notation for 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine?

The canonical SMILES for 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine is NC(Cc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ccccn1.

What is the InChIKey of 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine?

The InChIKey is DWMRNBZUUSDXOM-FNORWQNLSA-N. The full InChI is InChI=1S/C24H17Cl3F6N2/c25-18-10-15(11-19(26)22(18)27)16(23(28,29)30)7-5-13-4-6-14(17(9-13)24(31,32)33)12-20(34)21-3-1-2-8-35-21/h1-11,16,20H,12,34H2/b7-5+.

What are the key properties of 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine?

1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine has a molecular weight of 553.76 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-2-yl-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanamine is sourced from PubChem (CID 141463517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).