1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene

C36H38F8O — CID 118601397

About 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene (PubChem CID 118601397) has the molecular formula C36H38F8O and a molecular weight of 638.68 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
• PubChem CID: 118601397
• Molecular Formula: C36H38F8O
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.28
• IUPAC Name: 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
• SMILES: CCCCCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)c(F)c2F)CC1
• InChI: InChI=1S/C36H38F8O/c1-2-3-4-5-21-6-8-22(9-7-21)28-16-17-29(34(41)33(28)40)23-10-12-25(13-11-23)36(43,44)45-26-14-15-27(30(37)20-26)24-18-31(38)35(42)32(39)19-24/h14-23,25H,2-13H2,1H3
• InChIKey: LKLJOKKNDLADIW-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?

The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene (CID 118601397) is 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene.

What is the SMILES notation for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?

The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)c(F)c2F)CC1.

What is the InChIKey of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?

The InChIKey is LKLJOKKNDLADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F8O/c1-2-3-4-5-21-6-8-22(9-7-21)28-16-17-29(34(41)33(28)40)23-10-12-25(13-11-23)36(43,44)45-26-14-15-27(30(37)20-26)24-18-31(38)35(42)32(39)19-24/h14-23,25H,2-13H2,1H3.

What are the key properties of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene has a molecular weight of 638.68 g/mol, XLogP of 11.99, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 118601397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).