2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene

C25H33F5O — CID 19695594

About 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene (PubChem CID 19695594) has the molecular formula C25H33F5O and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
• PubChem CID: 19695594
• Molecular Formula: C25H33F5O
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.25
• IUPAC Name: 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
• SMILES: FCC/C=C/C1CCC(CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C25H33F5O/c26-16-2-1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-15-24(23(27)17-22)31-25(28,29)30/h1,3,14-15,17-21H,2,4-13,16H2/b3-1+
• InChIKey: NOEPPZGWYXOAAA-HNQUOIGGSA-N
• XLogP: 8.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene?

The IUPAC name of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene (CID 19695594) is 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene.

What is the SMILES notation for 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene?

The canonical SMILES for 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene is FCC/C=C/C1CCC(CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.

What is the InChIKey of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene?

The InChIKey is NOEPPZGWYXOAAA-HNQUOIGGSA-N. The full InChI is InChI=1S/C25H33F5O/c26-16-2-1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-15-24(23(27)17-22)31-25(28,29)30/h1,3,14-15,17-21H,2,4-13,16H2/b3-1+.

What are the key properties of 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene?

2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene has a molecular weight of 444.53 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 19695594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).