3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole

C24H28F3N — CID 162593327

About 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole

3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole (PubChem CID 162593327) has the molecular formula C24H28F3N and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole.

Molecular Properties

• Compound Name: 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole
• PubChem CID: 162593327
• Molecular Formula: C24H28F3N
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.22
• IUPAC Name: 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole
• SMILES: C=C1NC(C(=C)C2CCC(C3=C(C(F)(F)F)C=CCC3)CC2)C2C=CC=CC12
• InChI: InChI=1S/C24H28F3N/c1-15(23-21-9-4-3-7-19(21)16(2)28-23)17-11-13-18(14-12-17)20-8-5-6-10-22(20)24(25,26)27/h3-4,6-7,9-10,17-19,21,23,28H,1-2,5,8,11-14H2
• InChIKey: ZCPDATLEBKDQKZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
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 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole?

The IUPAC name of 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole (CID 162593327) is 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole.

What is the SMILES notation for 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole?

The canonical SMILES for 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole is C=C1NC(C(=C)C2CCC(C3=C(C(F)(F)F)C=CCC3)CC2)C2C=CC=CC12.

What is the InChIKey of 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole?

The InChIKey is ZCPDATLEBKDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N/c1-15(23-21-9-4-3-7-19(21)16(2)28-23)17-11-13-18(14-12-17)20-8-5-6-10-22(20)24(25,26)27/h3-4,6-7,9-10,17-19,21,23,28H,1-2,5,8,11-14H2.

What are the key properties of 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole?

3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole has a molecular weight of 387.49 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylidene-1-[1-[4-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexyl]ethenyl]-1,2,3a,7a-tetrahydroisoindole is sourced from PubChem (CID 162593327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).