2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene

C25H24F10O3 — CID 22080080

About 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene

2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene (PubChem CID 22080080) has the molecular formula C25H24F10O3 and a molecular weight of 562.44 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene
• PubChem CID: 22080080
• Molecular Formula: C25H24F10O3
• Molecular Weight: 562.44 g/mol
• Exact Mass: 562.16
• IUPAC Name: 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene
• SMILES: COCOC1CCC(CCc2cc(F)c(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C25H24F10O3/c1-36-12-37-16-6-4-13(5-7-16)2-3-14-8-17(26)21(18(27)9-14)15-10-19(28)22(20(29)11-15)38-25(34,35)23(30)24(31,32)33/h8-11,13,16,23H,2-7,12H2,1H3
• InChIKey: LZHQNMRJYXGLSV-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene?

The IUPAC name of 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene (CID 22080080) is 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene.

What is the SMILES notation for 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene?

The canonical SMILES for 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene is COCOC1CCC(CCc2cc(F)c(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene?

The InChIKey is LZHQNMRJYXGLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F10O3/c1-36-12-37-16-6-4-13(5-7-16)2-3-14-8-17(26)21(18(27)9-14)15-10-19(28)22(20(29)11-15)38-25(34,35)23(30)24(31,32)33/h8-11,13,16,23H,2-7,12H2,1H3.

What are the key properties of 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene?

2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene has a molecular weight of 562.44 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 22080080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).