2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene

C21H15F9O — CID 144687295

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene (PubChem CID 144687295) has the molecular formula C21H15F9O and a molecular weight of 454.33 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene
• PubChem CID: 144687295
• Molecular Formula: C21H15F9O
• Molecular Weight: 454.33 g/mol
• Exact Mass: 454.10
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene
• SMILES: CCC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)C(F)=C1F
• InChI: InChI=1S/C21H15F9O/c1-2-9-3-4-12(19(27)18(9)26)10-5-13(22)17(14(23)6-10)21(29,30)31-11-7-15(24)20(28)16(25)8-11/h5-9,12H,2-4H2,1H3
• InChIKey: FJYJYVVDRGSPGC-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.33
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene (CID 144687295) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene is CCC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)C(F)=C1F.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene?

The InChIKey is FJYJYVVDRGSPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F9O/c1-2-9-3-4-12(19(27)18(9)26)10-5-13(22)17(14(23)6-10)21(29,30)31-11-7-15(24)20(28)16(25)8-11/h5-9,12H,2-4H2,1H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene has a molecular weight of 454.33 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene is sourced from PubChem (CID 144687295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).