2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine

C28H23F6NO2 — CID 139871716

About 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine

2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine (PubChem CID 139871716) has the molecular formula C28H23F6NO2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine.

Molecular Properties

• Compound Name: 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine
• PubChem CID: 139871716
• Molecular Formula: C28H23F6NO2
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine
• SMILES: CCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C28H23F6NO2/c1-2-11-36-21-8-10-25(35-15-21)20-7-9-22-19(14-20)6-5-18(26(22)31)4-3-17-12-23(29)27(24(30)13-17)37-16-28(32,33)34/h5-10,12-15H,2-4,11,16H2,1H3
• InChIKey: QDIXUASHTYONBD-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine?

The IUPAC name of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine (CID 139871716) is 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine.

What is the SMILES notation for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine?

The canonical SMILES for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine is CCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine?

The InChIKey is QDIXUASHTYONBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6NO2/c1-2-11-36-21-8-10-25(35-15-21)20-7-9-22-19(14-20)6-5-18(26(22)31)4-3-17-12-23(29)27(24(30)13-17)37-16-28(32,33)34/h5-10,12-15H,2-4,11,16H2,1H3.

What are the key properties of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine?

2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine has a molecular weight of 519.49 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propoxypyridine is sourced from PubChem (CID 139871716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).