1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene

C23H30F8O2 — CID 22080381

About 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene

1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene (PubChem CID 22080381) has the molecular formula C23H30F8O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene.

Molecular Properties

• Compound Name: 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
• PubChem CID: 22080381
• Molecular Formula: C23H30F8O2
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.21
• IUPAC Name: 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
• SMILES: COCC1CCC(C2CCC(C3(F)C=CC(OC(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1
• InChI: InChI=1S/C23H30F8O2/c1-32-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(26)11-10-19(18(24)12-21)33-23(30,31)20(25)22(27,28)29/h10-12,14-17,19-20H,2-9,13H2,1H3
• InChIKey: DPKXHUFJOSFEHR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?

The IUPAC name of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene (CID 22080381) is 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene.

What is the SMILES notation for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?

The canonical SMILES for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene is COCC1CCC(C2CCC(C3(F)C=CC(OC(F)(F)C(F)C(F)(F)F)C(F)=C3)CC2)CC1.

What is the InChIKey of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?

The InChIKey is DPKXHUFJOSFEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F8O2/c1-32-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(26)11-10-19(18(24)12-21)33-23(30,31)20(25)22(27,28)29/h10-12,14-17,19-20H,2-9,13H2,1H3.

What are the key properties of 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene?

1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene has a molecular weight of 490.48 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene is sourced from PubChem (CID 22080381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).