2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane

C47H54F8O — CID 144714440

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 144714440) has the molecular formula C47H54F8O and a molecular weight of 786.93 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
• PubChem CID: 144714440
• Molecular Formula: C47H54F8O
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.40
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
• SMILES: C=CC1CCC(C2CCC(CCC)CC2)CC1.CC.CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C28H18F8O.C17H30.C2H6/c1-2-3-15-4-6-16(7-5-15)17-8-9-20(21(29)10-17)18-11-22(30)26(23(31)12-18)28(35,36)37-19-13-24(32)27(34)25(33)14-19;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16;1-2/h4-14H,2-3H2,1H3;4,14-17H,2-3,5-13H2,1H3;1-2H3
• InChIKey: RSTAVDSWTNOAAJ-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	15.55
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-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane (CID 144714440) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane is C=CC1CCC(C2CCC(CCC)CC2)CC1.CC.CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

The InChIKey is RSTAVDSWTNOAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8O.C17H30.C2H6/c1-2-3-15-4-6-16(7-5-15)17-8-9-20(21(29)10-17)18-11-22(30)26(23(31)12-18)28(35,36)37-19-13-24(32)27(34)25(33)14-19;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16;1-2/h4-14H,2-3H2,1H3;4,14-17H,2-3,5-13H2,1H3;1-2H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 786.93 g/mol, XLogP of 15.55, 11 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-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;ethane;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 144714440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).