5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene

C45H46F12O2 — CID 161089736

About 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene

5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene (PubChem CID 161089736) has the molecular formula C45H46F12O2 and a molecular weight of 846.84 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
• PubChem CID: 161089736
• Molecular Formula: C45H46F12O2
• Molecular Weight: 846.84 g/mol
• Exact Mass: 846.33
• IUPAC Name: 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
• SMILES: CCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1.CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C24H33F5O.C21H13F7O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(28,29)30-20-14-21(25)23(27)22(26)15-20;1-2-11-3-5-12(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/h14-19H,2-13H2,1H3;3-10H,2H2,1H3
• InChIKey: UGZZPAXAEYPBNO-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.84
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?

The IUPAC name of 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene (CID 161089736) is 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene.

What is the SMILES notation for 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?

The canonical SMILES for 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene is CCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)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 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?

The InChIKey is UGZZPAXAEYPBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O.C21H13F7O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(28,29)30-20-14-21(25)23(27)22(26)15-20;1-2-11-3-5-12(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/h14-19H,2-13H2,1H3;3-10H,2H2,1H3.

What are the key properties of 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?

5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene has a molecular weight of 846.84 g/mol, XLogP of 15.01, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene is sourced from PubChem (CID 161089736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).