[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate

C27H28F6O2 — CID 162555838

About [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate (PubChem CID 162555838) has the molecular formula C27H28F6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
• PubChem CID: 162555838
• Molecular Formula: C27H28F6O2
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.20
• IUPAC Name: [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
• SMILES: CCCC(C)C1CCC(c2ccc(C(=O)Oc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C27H28F6O2/c1-3-4-16(2)17-5-7-18(8-6-17)19-9-10-22(23(28)13-19)26(34)35-20-14-24(29)21(25(30)15-20)11-12-27(31,32)33/h9-18H,3-8H2,1-2H3/b12-11+
• InChIKey: XTZPUZOMBVUIDC-VAWYXSNFSA-N
• XLogP: 8.61
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate?

The IUPAC name of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate (CID 162555838) is [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate.

What is the SMILES notation for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate?

The canonical SMILES for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate is CCCC(C)C1CCC(c2ccc(C(=O)Oc3cc(F)c(/C=C/C(F)(F)F)c(F)c3)c(F)c2)CC1.

What is the InChIKey of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate?

The InChIKey is XTZPUZOMBVUIDC-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H28F6O2/c1-3-4-16(2)17-5-7-18(8-6-17)19-9-10-22(23(28)13-19)26(34)35-20-14-24(29)21(25(30)15-20)11-12-27(31,32)33/h9-18H,3-8H2,1-2H3/b12-11+.

What are the key properties of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate?

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate has a molecular weight of 498.51 g/mol, XLogP of 8.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate is sourced from PubChem (CID 162555838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).