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

C29H23F7O — CID 139873964

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

6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139873964) has the molecular formula C29H23F7O and a molecular weight of 520.49 g/mol. Its IUPAC name is 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139873964
• Molecular Formula: C29H23F7O
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: CCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C29H23F7O/c1-2-17-14-24(30)23(25(31)15-17)11-5-18-4-10-22-21(13-18)9-8-20(28(22)33)7-3-19-6-12-27(26(32)16-19)37-29(34,35)36/h4,6,8-10,12-16H,2-3,5,7,11H2,1H3
• InChIKey: NYXJRBUJDPKKOT-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	8.43
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-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139873964) is 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene is CCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is NYXJRBUJDPKKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7O/c1-2-17-14-24(30)23(25(31)15-17)11-5-18-4-10-22-21(13-18)9-8-20(28(22)33)7-3-19-6-12-27(26(32)16-19)37-29(34,35)36/h4,6,8-10,12-16H,2-3,5,7,11H2,1H3.

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

6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 520.49 g/mol, XLogP of 8.43, 8 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-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139873964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).