1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C26H35F5 — CID 59247373

About 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 59247373) has the molecular formula C26H35F5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
• PubChem CID: 59247373
• Molecular Formula: C26H35F5
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.27
• IUPAC Name: 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
• SMILES: CCCC1CCC(CCC2CCC(c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C26H35F5/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-16-24(27)23(25(28)17-22)14-15-26(29,30)31/h14-21H,2-13H2,1H3/b15-14+
• InChIKey: LHVHQNBCUUXWAT-CCEZHUSRSA-N
• XLogP: 9.20
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?

The IUPAC name of 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 59247373) is 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

What is the SMILES notation for 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?

The canonical SMILES for 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCC1CCC(CCC2CCC(c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)CC2)CC1.

What is the InChIKey of 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?

The InChIKey is LHVHQNBCUUXWAT-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H35F5/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-16-24(27)23(25(28)17-22)14-15-26(29,30)31/h14-21H,2-13H2,1H3/b15-14+.

What are the key properties of 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?

1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 442.56 g/mol, XLogP of 9.20, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 59247373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).