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

C30H26F6O — CID 139871100

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

6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139871100) has the molecular formula C30H26F6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139871100
• Molecular Formula: C30H26F6O
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: CCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H26F6O/c1-2-19-16-27(31)26(28(32)17-19)14-7-21-6-13-25-23(15-21)10-9-22(29(25)33)8-3-20-4-11-24(12-5-20)37-18-30(34,35)36/h4-6,9-13,15-17H,2-3,7-8,14,18H2,1H3
• InChIKey: STFYMMGNFBAVPO-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139871100) is 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is CCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1.

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

The InChIKey is STFYMMGNFBAVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6O/c1-2-19-16-27(31)26(28(32)17-19)14-7-21-6-13-25-23(15-21)10-9-22(29(25)33)8-3-20-4-11-24(12-5-20)37-18-30(34,35)36/h4-6,9-13,15-17H,2-3,7-8,14,18H2,1H3.

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

6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 516.53 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).