2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

C25H19Cl3F9NO — CID 146774698

About 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 146774698) has the molecular formula C25H19Cl3F9NO and a molecular weight of 626.77 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 146774698
• Molecular Formula: C25H19Cl3F9NO
• Molecular Weight: 626.77 g/mol
• Exact Mass: 625.04
• IUPAC Name: 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• SMILES: O=C(CNC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H19Cl3F9NO/c26-18-8-13(9-19(27)22(18)28)16(24(32,33)34)10-20(29)12-1-2-15(17(7-12)25(35,36)37)21(39)11-38-14-3-5-23(30,31)6-4-14/h1-2,7-10,14,16,38H,3-6,11H2/b20-10-
• InChIKey: RSMNVIXENUTTEU-JMIUGGIZSA-N
• XLogP: 9.67
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	9.67
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 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (CID 146774698) is 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is O=C(CNC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The InChIKey is RSMNVIXENUTTEU-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H19Cl3F9NO/c26-18-8-13(9-19(27)22(18)28)16(24(32,33)34)10-20(29)12-1-2-15(17(7-12)25(35,36)37)21(39)11-38-14-3-5-23(30,31)6-4-14/h1-2,7-10,14,16,38H,3-6,11H2/b20-10-.

What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 626.77 g/mol, XLogP of 9.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 146774698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).