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

C30H26F6O2 — CID 139874559

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

1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139874559) has the molecular formula C30H26F6O2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139874559
• Molecular Formula: C30H26F6O2
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: CCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H26F6O2/c1-2-15-37-24-12-11-21(26(31)18-24)7-3-19-5-13-25-23(16-19)10-9-22(29(25)33)8-4-20-6-14-28(27(32)17-20)38-30(34,35)36/h5-6,9-14,16-18H,2-4,7-8,15H2,1H3
• InChIKey: PMIZKAWORGVTPH-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139874559) is 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene is CCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is PMIZKAWORGVTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6O2/c1-2-15-37-24-12-11-21(26(31)18-24)7-3-19-5-13-25-23(16-19)10-9-22(29(25)33)8-4-20-6-14-28(27(32)17-20)38-30(34,35)36/h5-6,9-14,16-18H,2-4,7-8,15H2,1H3.

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

1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 532.52 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139874559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).