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

C31H19F9O — CID 145464275

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

5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 145464275) has the molecular formula C31H19F9O and a molecular weight of 578.47 g/mol. Its IUPAC name is 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 145464275
• Molecular Formula: C31H19F9O
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.13
• IUPAC Name: 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• SMILES: Fc1cc(-c2ccc(C3C=CCCC3)cc2F)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H19F9O/c32-23-10-17(16-4-2-1-3-5-16)6-8-21(23)18-7-9-22(24(33)11-18)19-12-25(34)29(26(35)13-19)31(39,40)41-20-14-27(36)30(38)28(37)15-20/h2,4,6-16H,1,3,5H2
• InChIKey: GHAMZQUEQXHXBQ-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 145464275) is 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is Fc1cc(-c2ccc(C3C=CCCC3)cc2F)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

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

The InChIKey is GHAMZQUEQXHXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F9O/c32-23-10-17(16-4-2-1-3-5-16)6-8-21(23)18-7-9-22(24(33)11-18)19-12-25(34)29(26(35)13-19)31(39,40)41-20-14-27(36)30(38)28(37)15-20/h2,4,6-16H,1,3,5H2.

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

5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 578.47 g/mol, XLogP of 9.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 145464275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).