1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene

C28H23F9O — CID 118601490

About 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene (PubChem CID 118601490) has the molecular formula C28H23F9O and a molecular weight of 546.47 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene
• PubChem CID: 118601490
• Molecular Formula: C28H23F9O
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.16
• IUPAC Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene
• SMILES: CCCc1ccc(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)c(F)c1F
• InChI: InChI=1S/C28H23F9O/c1-2-3-16-8-9-19(26(34)25(16)33)15-6-4-14(5-7-15)17-10-20(29)24(21(30)11-17)28(36,37)38-18-12-22(31)27(35)23(32)13-18/h8-15H,2-7H2,1H3
• InChIKey: ARISYTDYJOISOQ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	9.18
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 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene?

The IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene (CID 118601490) is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene.

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

The canonical SMILES for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)c(F)c1F.

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

The InChIKey is ARISYTDYJOISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O/c1-2-3-16-8-9-19(26(34)25(16)33)15-6-4-14(5-7-15)17-10-20(29)24(21(30)11-17)28(36,37)38-18-12-22(31)27(35)23(32)13-18/h8-15H,2-7H2,1H3.

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

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 546.47 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 118601490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).