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

C28H22F6O2 — CID 139873522

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

1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139873522) has the molecular formula C28H22F6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139873522
• Molecular Formula: C28H22F6O2
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: COCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C28H22F6O2/c1-35-13-12-18-3-9-22(24(29)14-18)20-8-10-23-21(16-20)7-6-19(27(23)31)5-2-17-4-11-26(25(30)15-17)36-28(32,33)34/h3-4,6-11,14-16H,2,5,12-13H2,1H3
• InChIKey: RUIMEWZSDLPVQX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139873522) is 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene is COCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is RUIMEWZSDLPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O2/c1-35-13-12-18-3-9-22(24(29)14-18)20-8-10-23-21(16-20)7-6-19(27(23)31)5-2-17-4-11-26(25(30)15-17)36-28(32,33)34/h3-4,6-11,14-16H,2,5,12-13H2,1H3.

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

1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 504.47 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-fluoro-4-(2-methoxyethyl)phenyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139873522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).