5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

C28H28F4O — CID 139853585

About 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853585) has the molecular formula C28H28F4O and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139853585
• Molecular Formula: C28H28F4O
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.21
• IUPAC Name: 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/C1CCC(C2CCc3c(ccc(C#Cc4ccc(OC(F)(F)F)cc4)c3F)C2)CC1
• InChI: InChI=1S/C28H28F4O/c1-2-3-19-4-9-21(10-5-19)23-14-17-26-24(18-23)13-12-22(27(26)29)11-6-20-7-15-25(16-8-20)33-28(30,31)32/h2-3,7-8,12-13,15-16,19,21,23H,4-5,9-10,14,17-18H2,1H3/b3-2+
• InChIKey: XBDXJGXIKORQJU-NSCUHMNNSA-N
• XLogP: 7.61
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	7.61
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 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139853585) is 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/C1CCC(C2CCc3c(ccc(C#Cc4ccc(OC(F)(F)F)cc4)c3F)C2)CC1.

What is the InChIKey of 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is XBDXJGXIKORQJU-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H28F4O/c1-2-3-19-4-9-21(10-5-19)23-14-17-26-24(18-23)13-12-22(27(26)29)11-6-20-7-15-25(16-8-20)33-28(30,31)32/h2-3,7-8,12-13,15-16,19,21,23H,4-5,9-10,14,17-18H2,1H3/b3-2+.

What are the key properties of 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 456.52 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).