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

C31H26F6O — CID 139873919

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

6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139873919) has the molecular formula C31H26F6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139873919
• Molecular Formula: C31H26F6O
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.19
• IUPAC Name: 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: C=CCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C31H26F6O/c1-2-3-4-22-18-28(32)27(29(33)19-22)16-9-21-8-15-26-24(17-21)12-11-23(30(26)34)10-5-20-6-13-25(14-7-20)38-31(35,36)37/h2,6-8,11-15,17-19H,1,3-5,9-10,16H2
• InChIKey: WDRSJKBMTHJCCI-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	8.84
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-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139873919) is 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is C=CCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1.

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

The InChIKey is WDRSJKBMTHJCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O/c1-2-3-4-22-18-28(32)27(29(33)19-22)16-9-21-8-15-26-24(17-21)12-11-23(30(26)34)10-5-20-6-13-25(14-7-20)38-31(35,36)37/h2,6-8,11-15,17-19H,1,3-5,9-10,16H2.

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

6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 528.54 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139873919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).