4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile

C34H34F5N — CID 139852640

About 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile

4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile (PubChem CID 139852640) has the molecular formula C34H34F5N and a molecular weight of 551.64 g/mol. Its IUPAC name is 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
• PubChem CID: 139852640
• Molecular Formula: C34H34F5N
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
• SMILES: CCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(C#N)c(F)c5)CC4)c3F)C2)c(F)c1F
• InChI: InChI=1S/C34H34F5N/c1-2-3-23-11-12-24(33(38)32(23)37)6-4-20-5-15-28-27(16-20)18-30(36)31(34(28)39)22-9-7-21(8-10-22)25-13-14-26(19-40)29(35)17-25/h11-14,17-18,20-22H,2-10,15-16H2,1H3
• InChIKey: OPQFRGMMICWRON-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile (CID 139852640) is 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile is CCCc1ccc(CCC2CCc3c(cc(F)c(C4CCC(c5ccc(C#N)c(F)c5)CC4)c3F)C2)c(F)c1F.

What is the InChIKey of 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile?

The InChIKey is OPQFRGMMICWRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N/c1-2-3-23-11-12-24(33(38)32(23)37)6-4-20-5-15-28-27(16-20)18-30(36)31(34(28)39)22-9-7-21(8-10-22)25-13-14-26(19-40)29(35)17-25/h11-14,17-18,20-22H,2-10,15-16H2,1H3.

What are the key properties of 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile?

4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile has a molecular weight of 551.64 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139852640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).