1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene

C27H37F5O — CID 67589702

About 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene

1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene (PubChem CID 67589702) has the molecular formula C27H37F5O and a molecular weight of 472.58 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
• PubChem CID: 67589702
• Molecular Formula: C27H37F5O
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.28
• IUPAC Name: 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
• SMILES: C/C=C/CCCC1CCC(C2CCC(CCc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C27H37F5O/c1-2-3-4-5-6-19-9-13-22(14-10-19)23-15-11-20(12-16-23)7-8-21-17-24(28)26(25(29)18-21)33-27(30,31)32/h2-3,17-20,22-23H,4-16H2,1H3/b3-2+
• InChIKey: ACSOWYUZXBGPHQ-NSCUHMNNSA-N
• XLogP: 9.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?

The IUPAC name of 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene (CID 67589702) is 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene.

What is the SMILES notation for 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?

The canonical SMILES for 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene is C/C=C/CCCC1CCC(C2CCC(CCc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.

What is the InChIKey of 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?

The InChIKey is ACSOWYUZXBGPHQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H37F5O/c1-2-3-4-5-6-19-9-13-22(14-10-19)23-15-11-20(12-16-23)7-8-21-17-24(28)26(25(29)18-21)33-27(30,31)32/h2-3,17-20,22-23H,4-16H2,1H3/b3-2+.

What are the key properties of 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene?

1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene has a molecular weight of 472.58 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 67589702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).