2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one

C25H24F9N3O3 — CID 59966588

About 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one

2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one (PubChem CID 59966588) has the molecular formula C25H24F9N3O3 and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
• PubChem CID: 59966588
• Molecular Formula: C25H24F9N3O3
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
• SMILES: CC(C)(C)C(O)C(c1ccc(F)cc1F)C(n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)C(F)(F)F
• InChI: InChI=1S/C25H24F9N3O3/c1-23(2,3)20(38)18(16-9-4-13(26)10-17(16)27)19(25(32,33)34)37-22(39)36(12-35-37)14-5-7-15(8-6-14)40-11-24(30,31)21(28)29/h4-10,12,18-21,38H,11H2,1-3H3
• InChIKey: QFKJTRQTBCMSJT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one (CID 59966588) is 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one is CC(C)(C)C(O)C(c1ccc(F)cc1F)C(n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)C(F)(F)F.

What is the InChIKey of 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

The InChIKey is QFKJTRQTBCMSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F9N3O3/c1-23(2,3)20(38)18(16-9-4-13(26)10-17(16)27)19(25(32,33)34)37-22(39)36(12-35-37)14-5-7-15(8-6-14)40-11-24(30,31)21(28)29/h4-10,12,18-21,38H,11H2,1-3H3.

What are the key properties of 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one?

2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one has a molecular weight of 585.47 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxy-5,5-dimethylhexan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 59966588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).