2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene

C28H29F7O — CID 122578021

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene (PubChem CID 122578021) has the molecular formula C28H29F7O and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene
• PubChem CID: 122578021
• Molecular Formula: C28H29F7O
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene
• SMILES: CCCC1=CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C28H29F7O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h4,12-15,17-19H,2-3,5-11H2,1H3
• InChIKey: FZRDMBYNFXPCHZ-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene (CID 122578021) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene is CCCC1=CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene?

The InChIKey is FZRDMBYNFXPCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F7O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h4,12-15,17-19H,2-3,5-11H2,1H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene has a molecular weight of 514.53 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene is sourced from PubChem (CID 122578021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).