2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene

C25H31F6IO2 — CID 123707380

About 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene

2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene (PubChem CID 123707380) has the molecular formula C25H31F6IO2 and a molecular weight of 604.41 g/mol. Its IUPAC name is 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene
• PubChem CID: 123707380
• Molecular Formula: C25H31F6IO2
• Molecular Weight: 604.41 g/mol
• Exact Mass: 604.13
• IUPAC Name: 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene
• SMILES: CCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC=C(I)C(F)F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C25H31F6IO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)25(30,31)34-19-12-20(26)23(21(27)13-19)33-14-22(32)24(28)29/h12-18,24H,2-11H2,1H3
• InChIKey: ZQCXEGAVEACPIP-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene?

The IUPAC name of 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene (CID 123707380) is 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene.

What is the SMILES notation for 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene?

The canonical SMILES for 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene is CCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC=C(I)C(F)F)c(F)c3)CC2)CC1.

What is the InChIKey of 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene?

The InChIKey is ZQCXEGAVEACPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6IO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)25(30,31)34-19-12-20(26)23(21(27)13-19)33-14-22(32)24(28)29/h12-18,24H,2-11H2,1H3.

What are the key properties of 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene?

2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene has a molecular weight of 604.41 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene is sourced from PubChem (CID 123707380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).