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

C29H28F6O — CID 130191421

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

5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene (PubChem CID 130191421) has the molecular formula C29H28F6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene.

Molecular Properties

• Compound Name: 5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene
• PubChem CID: 130191421
• Molecular Formula: C29H28F6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: 5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene
• SMILES: CCCCc1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C29H28F6O/c1-2-3-4-18-11-26(33)29(27(34)12-18)36-16-17-5-7-19(8-6-17)20-9-10-22(23(30)13-20)21-14-24(31)28(35)25(32)15-21/h9-15,17,19H,2-8,16H2,1H3
• InChIKey: KCZPJAISZPSYCW-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	8.88
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-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene?

The IUPAC name of 5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene (CID 130191421) is 5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene.

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

The canonical SMILES for 5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene is CCCCc1cc(F)c(OCC2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)c(F)c1.

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

The InChIKey is KCZPJAISZPSYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O/c1-2-3-4-18-11-26(33)29(27(34)12-18)36-16-17-5-7-19(8-6-17)20-9-10-22(23(30)13-20)21-14-24(31)28(35)25(32)15-21/h9-15,17,19H,2-8,16H2,1H3.

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

5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene has a molecular weight of 506.53 g/mol, XLogP of 8.88, 8 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-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 130191421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).