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

C24H24F6O — CID 58077480

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

5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene (PubChem CID 58077480) has the molecular formula C24H24F6O and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
• PubChem CID: 58077480
• Molecular Formula: C24H24F6O
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.17
• IUPAC Name: 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
• SMILES: CCCC1CCC(c2ccc(/C=C/C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C24H24F6O/c1-2-3-15-4-6-16(7-5-15)18-9-8-17(20(25)12-18)10-11-24(29,30)31-19-13-21(26)23(28)22(27)14-19/h8-16H,2-7H2,1H3/b11-10+
• InChIKey: OCFMOOYKQMJWEZ-ZHACJKMWSA-N
• XLogP: 8.00
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	8.00
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-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene (CID 58077480) is 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene.

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

The canonical SMILES for 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene is CCCC1CCC(c2ccc(/C=C/C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1.

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

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

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

5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene has a molecular weight of 442.44 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 58077480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).