2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone

C26H35F3O2 — CID 54077238

About 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone

2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone (PubChem CID 54077238) has the molecular formula C26H35F3O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone
• PubChem CID: 54077238
• Molecular Formula: C26H35F3O2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.26
• IUPAC Name: 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone
• SMILES: COCC=CC1CCC(C2CCC(CCc3ccccc3C(=O)C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C26H35F3O2/c1-31-18-4-5-19-8-13-21(14-9-19)22-15-10-20(11-16-22)12-17-23-6-2-3-7-24(23)25(30)26(27,28)29/h2-7,19-22H,8-18H2,1H3
• InChIKey: MKOHCUZJSNJFPS-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone (CID 54077238) is 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone is COCC=CC1CCC(C2CCC(CCc3ccccc3C(=O)C(F)(F)F)CC2)CC1.

What is the InChIKey of 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone?

The InChIKey is MKOHCUZJSNJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3O2/c1-31-18-4-5-19-8-13-21(14-9-19)22-15-10-20(11-16-22)12-17-23-6-2-3-7-24(23)25(30)26(27,28)29/h2-7,19-22H,8-18H2,1H3.

What are the key properties of 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone?

2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[2-[2-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 54077238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).