4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile

C35H34F7N — CID 139852200

About 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile

4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile (PubChem CID 139852200) has the molecular formula C35H34F7N and a molecular weight of 601.65 g/mol. Its IUPAC name is 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile
• PubChem CID: 139852200
• Molecular Formula: C35H34F7N
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.26
• IUPAC Name: 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile
• SMILES: CCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5ccc(C#N)c(F)c5F)CC4)c(F)c(F)c3C2)c(F)c1F
• InChI: InChI=1S/C35H34F7N/c1-2-3-4-22-12-13-23(30(37)29(22)36)7-5-19-6-15-26-27(17-19)34(41)35(42)28(32(26)39)21-10-8-20(9-11-21)25-16-14-24(18-43)31(38)33(25)40/h12-14,16,19-21H,2-11,15,17H2,1H3
• InChIKey: HEGIINVEEKWIRX-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile?

The IUPAC name of 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile (CID 139852200) is 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile.

What is the SMILES notation for 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile?

The canonical SMILES for 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile is CCCCc1ccc(CCC2CCc3c(F)c(C4CCC(c5ccc(C#N)c(F)c5F)CC4)c(F)c(F)c3C2)c(F)c1F.

What is the InChIKey of 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile?

The InChIKey is HEGIINVEEKWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F7N/c1-2-3-4-22-12-13-23(30(37)29(22)36)7-5-19-6-15-26-27(17-19)34(41)35(42)28(32(26)39)21-10-8-20(9-11-21)25-16-14-24(18-43)31(38)33(25)40/h12-14,16,19-21H,2-11,15,17H2,1H3.

What are the key properties of 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile?

4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile has a molecular weight of 601.65 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[2-(4-butyl-2,3-difluorophenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2,3-difluorobenzonitrile is sourced from PubChem (CID 139852200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).