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

C29H24F6O — CID 139870715

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

6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139870715) has the molecular formula C29H24F6O and a molecular weight of 502.50 g/mol. Its IUPAC name is 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139870715
• Molecular Formula: C29H24F6O
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.17
• IUPAC Name: 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: CCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C29H24F6O/c1-2-18-16-26(30)25(27(31)17-18)14-7-20-6-13-24-22(15-20)10-9-21(28(24)32)8-3-19-4-11-23(12-5-19)36-29(33,34)35/h4-6,9-13,15-17H,2-3,7-8,14H2,1H3
• InChIKey: RTXWBCCPMSIDHL-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	8.29
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-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139870715) is 6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

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

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

The InChIKey is RTXWBCCPMSIDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6O/c1-2-18-16-26(30)25(27(31)17-18)14-7-20-6-13-24-22(15-20)10-9-21(28(24)32)8-3-19-4-11-23(12-5-19)36-29(33,34)35/h4-6,9-13,15-17H,2-3,7-8,14H2,1H3.

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

6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 502.50 g/mol, XLogP of 8.29, 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-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139870715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).