2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine

C31H30F5N — CID 139874836

About 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine (PubChem CID 139874836) has the molecular formula C31H30F5N and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine
• PubChem CID: 139874836
• Molecular Formula: C31H30F5N
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine
• SMILES: CCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C31H30F5N/c1-2-3-4-5-6-7-22-10-17-29(37-20-22)25-14-15-26-24(19-25)13-12-23(30(26)33)11-8-21-9-16-27(28(32)18-21)31(34,35)36/h9-10,12-20H,2-8,11H2,1H3
• InChIKey: WXIBWTJOMFIZIN-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine?

The IUPAC name of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine (CID 139874836) is 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine.

What is the SMILES notation for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine?

The canonical SMILES for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine is CCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine?

The InChIKey is WXIBWTJOMFIZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N/c1-2-3-4-5-6-7-22-10-17-29(37-20-22)25-14-15-26-24(19-25)13-12-23(30(26)33)11-8-21-9-16-27(28(32)18-21)31(34,35)36/h9-10,12-20H,2-8,11H2,1H3.

What are the key properties of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine?

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine has a molecular weight of 511.58 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine is sourced from PubChem (CID 139874836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).