5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane

C22H22BF7O3 — CID 87893404

About 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane

5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane (PubChem CID 87893404) has the molecular formula C22H22BF7O3 and a molecular weight of 478.21 g/mol. Its IUPAC name is 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane.

Molecular Properties

• Compound Name: 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane
• PubChem CID: 87893404
• Molecular Formula: C22H22BF7O3
• Molecular Weight: 478.21 g/mol
• Exact Mass: 478.16
• IUPAC Name: 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane
• SMILES: CCCCC1(CC)COB(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C22H22BF7O3/c1-3-5-6-21(4-2)11-31-23(32-12-21)13-7-15(24)19(16(25)8-13)22(29,30)33-14-9-17(26)20(28)18(27)10-14/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: YQSMCOUMXKZOEG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.21
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane?

The IUPAC name of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane (CID 87893404) is 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane.

What is the SMILES notation for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane?

The canonical SMILES for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane is CCCCC1(CC)COB(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane?

The InChIKey is YQSMCOUMXKZOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BF7O3/c1-3-5-6-21(4-2)11-31-23(32-12-21)13-7-15(24)19(16(25)8-13)22(29,30)33-14-9-17(26)20(28)18(27)10-14/h7-10H,3-6,11-12H2,1-2H3.

What are the key properties of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane?

5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane has a molecular weight of 478.21 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 87893404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).