5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C35H27F9O — CID 59328154

About 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 59328154) has the molecular formula C35H27F9O and a molecular weight of 634.58 g/mol. Its IUPAC name is 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 59328154
• Molecular Formula: C35H27F9O
• Molecular Weight: 634.58 g/mol
• Exact Mass: 634.19
• IUPAC Name: 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• SMILES: CC/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C35H27F9O/c1-2-3-4-19-5-7-20(8-6-19)21-9-11-25(27(36)13-21)22-10-12-26(28(37)14-22)23-15-29(38)33(30(39)16-23)35(43,44)45-24-17-31(40)34(42)32(41)18-24/h3-4,9-20H,2,5-8H2,1H3/b4-3+
• InChIKey: CQJBJXCVAPGAKS-ONEGZZNKSA-N
• XLogP: 11.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	11.36
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 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 59328154) is 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is CC/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The InChIKey is CQJBJXCVAPGAKS-ONEGZZNKSA-N. The full InChI is InChI=1S/C35H27F9O/c1-2-3-4-19-5-7-20(8-6-19)21-9-11-25(27(36)13-21)22-10-12-26(28(37)14-22)23-15-29(38)33(30(39)16-23)35(43,44)45-24-17-31(40)34(42)32(41)18-24/h3-4,9-20H,2,5-8H2,1H3/b4-3+.

What are the key properties of 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 634.58 g/mol, XLogP of 11.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 59328154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).