1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene

C34H28F8O — CID 118861304

About 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene

1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene (PubChem CID 118861304) has the molecular formula C34H28F8O and a molecular weight of 604.58 g/mol. Its IUPAC name is 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
• PubChem CID: 118861304
• Molecular Formula: C34H28F8O
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.20
• IUPAC Name: 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
• SMILES: CC1CCC(c2ccc(-c3ccc(CCC(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C34H28F8O/c1-19-2-6-21(7-3-19)26-12-13-27(32(39)31(26)38)22-8-4-20(5-9-22)14-15-34(41,42)43-24-10-11-25(28(35)18-24)23-16-29(36)33(40)30(37)17-23/h4-5,8-13,16-19,21H,2-3,6-7,14-15H2,1H3
• InChIKey: BRRXAWNMOQOJRW-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	10.75
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-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?

The IUPAC name of 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene (CID 118861304) is 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene.

What is the SMILES notation for 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?

The canonical SMILES for 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene is CC1CCC(c2ccc(-c3ccc(CCC(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-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?

The InChIKey is BRRXAWNMOQOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F8O/c1-19-2-6-21(7-3-19)26-12-13-27(32(39)31(26)38)22-8-4-20(5-9-22)14-15-34(41,42)43-24-10-11-25(28(35)18-24)23-16-29(36)33(40)30(37)17-23/h4-5,8-13,16-19,21H,2-3,6-7,14-15H2,1H3.

What are the key properties of 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?

1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene has a molecular weight of 604.58 g/mol, XLogP of 10.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 118861304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).