2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene

C29H22F8O — CID 139874977

About 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139874977) has the molecular formula C29H22F8O and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene
• PubChem CID: 139874977
• Molecular Formula: C29H22F8O
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene
• SMILES: CCOc1cc(F)c(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C29H22F8O/c1-2-38-20-14-23(30)22(24(31)15-20)10-5-16-4-9-21-19(11-16)8-7-18(28(21)34)6-3-17-12-25(32)27(26(33)13-17)29(35,36)37/h4,7-9,11-15H,2-3,5-6,10H2,1H3
• InChIKey: PTBJZVIBQYUGLK-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene (CID 139874977) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene is CCOc1cc(F)c(CCc2ccc3c(F)c(CCc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene?

The InChIKey is PTBJZVIBQYUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F8O/c1-2-38-20-14-23(30)22(24(31)15-20)10-5-16-4-9-21-19(11-16)8-7-18(28(21)34)6-3-17-12-25(32)27(26(33)13-17)29(35,36)37/h4,7-9,11-15H,2-3,5-6,10H2,1H3.

What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene?

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 538.48 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139874977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).