2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane

C38H43F7O — CID 159436323

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 159436323) has the molecular formula C38H43F7O and a molecular weight of 648.75 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
• PubChem CID: 159436323
• Molecular Formula: C38H43F7O
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.32
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
• SMILES: C=CC1CCC(C2CCC(CCC)CC2)CC1.CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C21H13F7O.C17H30/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h3-10H,2H2,1H3;4,14-17H,2-3,5-13H2,1H3
• InChIKey: LRPWCOFBOIHGNZ-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	12.33
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]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane (CID 159436323) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane is C=CC1CCC(C2CCC(CCC)CC2)CC1.CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

The InChIKey is LRPWCOFBOIHGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7O.C17H30/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h3-10H,2H2,1H3;4,14-17H,2-3,5-13H2,1H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 648.75 g/mol, XLogP of 12.33, 9 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]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 159436323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).