1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C18H17ClF6O5 — CID 123620246

About 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 123620246) has the molecular formula C18H17ClF6O5 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 123620246
• Molecular Formula: C18H17ClF6O5
• Molecular Weight: 462.77 g/mol
• Exact Mass: 462.07
• IUPAC Name: 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CCCC12COC(C(F)(F)Oc3cc(F)c(OC=CC(F)(F)F)c(Cl)c3)(OC1)OC2
• InChI: InChI=1S/C18H17ClF6O5/c1-2-3-15-8-27-18(28-9-15,29-10-15)17(24,25)30-11-6-12(19)14(13(20)7-11)26-5-4-16(21,22)23/h4-7H,2-3,8-10H2,1H3
• InChIKey: CBWKOCOICCXNTP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 123620246) is 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(C(F)(F)Oc3cc(F)c(OC=CC(F)(F)F)c(Cl)c3)(OC1)OC2.

What is the InChIKey of 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

The InChIKey is CBWKOCOICCXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF6O5/c1-2-3-15-8-27-18(28-9-15,29-10-15)17(24,25)30-11-6-12(19)14(13(20)7-11)26-5-4-16(21,22)23/h4-7H,2-3,8-10H2,1H3.

What are the key properties of 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 462.77 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 123620246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).