3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

C21H15F8N3O3 — CID 159701220

About 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (PubChem CID 159701220) has the molecular formula C21H15F8N3O3 and a molecular weight of 509.35 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

Molecular Properties

• Compound Name: 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• PubChem CID: 159701220
• Molecular Formula: C21H15F8N3O3
• Molecular Weight: 509.35 g/mol
• Exact Mass: 509.10
• IUPAC Name: 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• SMILES: CC(OC(=O)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H15F8N3O3/c1-12(19(22,23)20(24,25)26)34-17(33)10-13-2-4-14(5-3-13)18-30-11-32(31-18)15-6-8-16(9-7-15)35-21(27,28)29/h2-9,11-12H,10H2,1H3
• InChIKey: MXQJMLLACQTITC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.35
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
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 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The IUPAC name of 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (CID 159701220) is 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

What is the SMILES notation for 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The canonical SMILES for 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is CC(OC(=O)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)C(F)(F)F.

What is the InChIKey of 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The InChIKey is MXQJMLLACQTITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F8N3O3/c1-12(19(22,23)20(24,25)26)34-17(33)10-13-2-4-14(5-3-13)18-30-11-32(31-18)15-6-8-16(9-7-15)35-21(27,28)29/h2-9,11-12H,10H2,1H3.

What are the key properties of 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate has a molecular weight of 509.35 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is sourced from PubChem (CID 159701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).