N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide

C25H16Cl3F12NO2 — CID 147653285

About N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide

N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide (PubChem CID 147653285) has the molecular formula C25H16Cl3F12NO2 and a molecular weight of 696.74 g/mol. Its IUPAC name is N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
• PubChem CID: 147653285
• Molecular Formula: C25H16Cl3F12NO2
• Molecular Weight: 696.74 g/mol
• Exact Mass: 695.01
• IUPAC Name: N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
• SMILES: CC(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H16Cl3F12NO2/c1-10(20(43)41-21(24(35,36)37)25(38,39)40)6-18(42)13-4-2-11(7-15(13)23(32,33)34)3-5-14(22(29,30)31)12-8-16(26)19(28)17(27)9-12/h2-5,7-10,14,21H,6H2,1H3,(H,41,43)/b5-3+
• InChIKey: GJXUPEREOGFAHH-HWKANZROSA-N
• XLogP: 9.84
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	9.84
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 N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

The IUPAC name of N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide (CID 147653285) is N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide.

What is the SMILES notation for N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

The canonical SMILES for N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide is CC(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

The InChIKey is GJXUPEREOGFAHH-HWKANZROSA-N. The full InChI is InChI=1S/C25H16Cl3F12NO2/c1-10(20(43)41-21(24(35,36)37)25(38,39)40)6-18(42)13-4-2-11(7-15(13)23(32,33)34)3-5-14(22(29,30)31)12-8-16(26)19(28)17(27)9-12/h2-5,7-10,14,21H,6H2,1H3,(H,41,43)/b5-3+.

What are the key properties of N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide?

N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide has a molecular weight of 696.74 g/mol, XLogP of 9.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxo-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide is sourced from PubChem (CID 147653285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).