2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane

C24H25F7O2 — CID 140842991

About 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane

2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane (PubChem CID 140842991) has the molecular formula C24H25F7O2 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane.

Molecular Properties

• Compound Name: 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane
• PubChem CID: 140842991
• Molecular Formula: C24H25F7O2
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.17
• IUPAC Name: 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane
• SMILES: CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3C)c(F)c2)OC1
• InChI: InChI=1S/C24H25F7O2/c1-3-4-5-6-14-7-8-19(32-12-14)15-9-16(25)21(17(26)10-15)24(30,31)33-20-11-18(27)23(29)22(28)13(20)2/h9-11,14,19H,3-8,12H2,1-2H3
• InChIKey: XBAIIBJNSLSSBG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane?

The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane (CID 140842991) is 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane.

What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane?

The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane is CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3C)c(F)c2)OC1.

What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane?

The InChIKey is XBAIIBJNSLSSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F7O2/c1-3-4-5-6-14-7-8-19(32-12-14)15-9-16(25)21(17(26)10-15)24(30,31)33-20-11-18(27)23(29)22(28)13(20)2/h9-11,14,19H,3-8,12H2,1-2H3.

What are the key properties of 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane?

2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane has a molecular weight of 478.45 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane is sourced from PubChem (CID 140842991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).