1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene

C25H25F5O — CID 139856066

About 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene

1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139856066) has the molecular formula C25H25F5O and a molecular weight of 436.46 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene
• PubChem CID: 139856066
• Molecular Formula: C25H25F5O
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.18
• IUPAC Name: 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene
• SMILES: C/C=C/CCC1CCC(C#Cc2cccc3c(F)c(OCC(F)(F)F)c(F)cc23)CC1
• InChI: InChI=1S/C25H25F5O/c1-2-3-4-6-17-9-11-18(12-10-17)13-14-19-7-5-8-20-21(19)15-22(26)24(23(20)27)31-16-25(28,29)30/h2-3,5,7-8,15,17-18H,4,6,9-12,16H2,1H3/b3-2+
• InChIKey: WRORPWHWYXQWDU-NSCUHMNNSA-N
• XLogP: 7.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene?

The IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139856066) is 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene.

What is the SMILES notation for 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene?

The canonical SMILES for 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene is C/C=C/CCC1CCC(C#Cc2cccc3c(F)c(OCC(F)(F)F)c(F)cc23)CC1.

What is the InChIKey of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene?

The InChIKey is WRORPWHWYXQWDU-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H25F5O/c1-2-3-4-6-17-9-11-18(12-10-17)13-14-19-7-5-8-20-21(19)15-22(26)24(23(20)27)31-16-25(28,29)30/h2-3,5,7-8,15,17-18H,4,6,9-12,16H2,1H3/b3-2+.

What are the key properties of 1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene?

1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 436.46 g/mol, XLogP of 7.57, 5 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-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139856066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).