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

C32H27F7O — CID 139871093

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

6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139871093) has the molecular formula C32H27F7O and a molecular weight of 560.55 g/mol. Its IUPAC name is 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139871093
• Molecular Formula: C32H27F7O
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.20
• IUPAC Name: 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: C=CCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C32H27F7O/c1-2-3-4-22-17-27(33)26(28(34)18-22)13-7-20-6-12-25-24(15-20)11-10-23(31(25)36)9-5-21-8-14-30(29(35)16-21)40-19-32(37,38)39/h2,6,8,10-12,14-18H,1,3-5,7,9,13,19H2
• InChIKey: KYAQWMNVZTZQCI-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	9.03
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-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139871093) is 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is C=CCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is KYAQWMNVZTZQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F7O/c1-2-3-4-22-17-27(33)26(28(34)18-22)13-7-20-6-12-25-24(15-20)11-10-23(31(25)36)9-5-21-8-14-30(29(35)16-21)40-19-32(37,38)39/h2,6,8,10-12,14-18H,1,3-5,7,9,13,19H2.

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

6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 560.55 g/mol, XLogP of 9.03, 11 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-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).