5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

C30H30F6O — CID 59048845

About 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 59048845) has the molecular formula C30H30F6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 59048845
• Molecular Formula: C30H30F6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCC1CCC(c2ccc(CCC(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1
• InChI: InChI=1S/C30H30F6O/c1-2-3-19-4-8-21(9-5-19)22-10-6-20(7-11-22)14-15-30(35,36)37-24-12-13-25(26(31)18-24)23-16-27(32)29(34)28(33)17-23/h6-7,10-13,16-19,21H,2-5,8-9,14-15H2,1H3
• InChIKey: NAOUJFYICJVJNH-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	9.59
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 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 59048845) is 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCC1CCC(c2ccc(CCC(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1.

What is the InChIKey of 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is NAOUJFYICJVJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6O/c1-2-3-19-4-8-21(9-5-19)22-10-6-20(7-11-22)14-15-30(35,36)37-24-12-13-25(26(31)18-24)23-16-27(32)29(34)28(33)17-23/h6-7,10-13,16-19,21H,2-5,8-9,14-15H2,1H3.

What are the key properties of 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 520.56 g/mol, XLogP of 9.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59048845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).