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

C26H28F4O — CID 139852688

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

5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852688) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139852688
• Molecular Formula: C26H28F4O
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21
• IUPAC Name: 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/C1CCC(C2CCc3c(ccc(-c4ccc(OC(F)(F)F)cc4)c3F)C2)CC1
• InChI: InChI=1S/C26H28F4O/c1-2-3-17-4-6-18(7-5-17)20-10-14-24-21(16-20)11-15-23(25(24)27)19-8-12-22(13-9-19)31-26(28,29)30/h2-3,8-9,11-13,15,17-18,20H,4-7,10,14,16H2,1H3/b3-2+
• InChIKey: DXABAEIZXAMYQY-NSCUHMNNSA-N
• XLogP: 7.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139852688) is 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/C1CCC(C2CCc3c(ccc(-c4ccc(OC(F)(F)F)cc4)c3F)C2)CC1.

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

The InChIKey is DXABAEIZXAMYQY-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H28F4O/c1-2-3-17-4-6-18(7-5-17)20-10-14-24-21(16-20)11-15-23(25(24)27)19-8-12-22(13-9-19)31-26(28,29)30/h2-3,8-9,11-13,15,17-18,20H,4-7,10,14,16H2,1H3/b3-2+.

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

5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 432.50 g/mol, XLogP of 7.88, 4 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-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).