6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene

C30H25F5O — CID 139872752

About 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene

6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139872752) has the molecular formula C30H25F5O and a molecular weight of 496.52 g/mol. Its IUPAC name is 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139872752
• Molecular Formula: C30H25F5O
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.18
• IUPAC Name: 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: C=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H25F5O/c1-2-3-4-21-8-15-26(28(31)17-21)23-12-16-27-24(18-23)11-10-22(29(27)32)9-5-20-6-13-25(14-7-20)36-19-30(33,34)35/h2,6-8,10-18H,1,3-5,9,19H2
• InChIKey: SUGNEOZTWDMPGT-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	8.63
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 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139872752) is 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

What is the SMILES notation for 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The canonical SMILES for 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is C=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1.

What is the InChIKey of 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The InChIKey is SUGNEOZTWDMPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5O/c1-2-3-4-21-8-15-26(28(31)17-21)23-12-16-27-24(18-23)11-10-22(29(27)32)9-5-20-6-13-25(14-7-20)36-19-30(33,34)35/h2,6-8,10-18H,1,3-5,9,19H2.

What are the key properties of 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 496.52 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139872752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).