N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine

C26H32F5N — CID 123536686

About N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine

N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine (PubChem CID 123536686) has the molecular formula C26H32F5N and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine.

Molecular Properties

• Compound Name: N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine
• PubChem CID: 123536686
• Molecular Formula: C26H32F5N
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.25
• IUPAC Name: N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine
• SMILES: CCC(F)=C(/C(C)=N/C1C=C(F)C(CC2=C(C(F)(F)F)C(C)(C)C=CC=C2)=CC1)C(C)C
• InChI: InChI=1S/C26H32F5N/c1-7-21(27)23(16(2)3)17(4)32-20-12-11-18(22(28)15-20)14-19-10-8-9-13-25(5,6)24(19)26(29,30)31/h8-11,13,15-16,20H,7,12,14H2,1-6H3/b23-21?,32-17+
• InChIKey: BZMQDCSMHCONFH-LIKPOAETSA-N
• XLogP: 8.69
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine?

The IUPAC name of N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine (CID 123536686) is N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine.

What is the SMILES notation for N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine?

The canonical SMILES for N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine is CCC(F)=C(/C(C)=N/C1C=C(F)C(CC2=C(C(F)(F)F)C(C)(C)C=CC=C2)=CC1)C(C)C.

What is the InChIKey of N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine?

The InChIKey is BZMQDCSMHCONFH-LIKPOAETSA-N. The full InChI is InChI=1S/C26H32F5N/c1-7-21(27)23(16(2)3)17(4)32-20-12-11-18(22(28)15-20)14-19-10-8-9-13-25(5,6)24(19)26(29,30)31/h8-11,13,15-16,20H,7,12,14H2,1-6H3/b23-21?,32-17+.

What are the key properties of N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine?

N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine has a molecular weight of 453.54 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine is sourced from PubChem (CID 123536686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).