5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene

C23H25F5O — CID 130191401

About 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene

5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene (PubChem CID 130191401) has the molecular formula C23H25F5O and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene.

Molecular Properties

• Compound Name: 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene
• PubChem CID: 130191401
• Molecular Formula: C23H25F5O
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.18
• IUPAC Name: 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene
• SMILES: CCCCc1cc(F)c(OCC2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C23H25F5O/c1-2-3-4-15-9-20(26)23(21(27)10-15)29-13-14-5-7-16(8-6-14)17-11-18(24)22(28)19(25)12-17/h9-12,14,16H,2-8,13H2,1H3
• InChIKey: LBQGWXQCLJENSP-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	7.08
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-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene?

The IUPAC name of 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene (CID 130191401) is 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene.

What is the SMILES notation for 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene?

The canonical SMILES for 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene is CCCCc1cc(F)c(OCC2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene?

The InChIKey is LBQGWXQCLJENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O/c1-2-3-4-15-9-20(26)23(21(27)10-15)29-13-14-5-7-16(8-6-14)17-11-18(24)22(28)19(25)12-17/h9-12,14,16H,2-8,13H2,1H3.

What are the key properties of 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene?

5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene has a molecular weight of 412.44 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene is sourced from PubChem (CID 130191401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).