4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile

C30H24F5N — CID 139871184

About 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile

4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139871184) has the molecular formula C30H24F5N and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
• PubChem CID: 139871184
• Molecular Formula: C30H24F5N
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.18
• IUPAC Name: 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
• SMILES: CCCc1cc(F)c(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H24F5N/c1-2-3-19-13-26(31)24(27(32)14-19)11-6-18-5-10-23-22(12-18)9-8-21(30(23)35)7-4-20-15-28(33)25(17-36)29(34)16-20/h5,8-10,12-16H,2-4,6-7,11H2,1H3
• InChIKey: PWBKNMMYKFNOAU-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile (CID 139871184) is 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile is CCCc1cc(F)c(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?

The InChIKey is PWBKNMMYKFNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N/c1-2-3-19-13-26(31)24(27(32)14-19)11-6-18-5-10-23-22(12-18)9-8-21(30(23)35)7-4-20-15-28(33)25(17-36)29(34)16-20/h5,8-10,12-16H,2-4,6-7,11H2,1H3.

What are the key properties of 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile?

4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 493.52 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139871184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).