1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene

C24H24F6O — CID 90293858

About 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene

1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene (PubChem CID 90293858) has the molecular formula C24H24F6O and a molecular weight of 442.44 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
• PubChem CID: 90293858
• Molecular Formula: C24H24F6O
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.17
• IUPAC Name: 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
• SMILES: CCCC1CCC(c2ccc(-c3cc(F)c(O/C=C/C(F)(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C24H24F6O/c1-2-3-15-4-6-16(7-5-15)17-8-9-19(20(25)12-17)18-13-21(26)23(22(27)14-18)31-11-10-24(28,29)30/h8-16H,2-7H2,1H3/b11-10+
• InChIKey: XIHGTPBFBASILX-ZHACJKMWSA-N
• XLogP: 8.30
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene (CID 90293858) is 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene.

What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene is CCCC1CCC(c2ccc(-c3cc(F)c(O/C=C/C(F)(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

The InChIKey is XIHGTPBFBASILX-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H24F6O/c1-2-3-15-4-6-16(7-5-15)17-8-9-19(20(25)12-17)18-13-21(26)23(22(27)14-18)31-11-10-24(28,29)30/h8-16H,2-7H2,1H3/b11-10+.

What are the key properties of 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene?

1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene has a molecular weight of 442.44 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene is sourced from PubChem (CID 90293858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).