(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine

C₁₂H₁₆FN — CID 142433312

About (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine

(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine (PubChem CID 142433312) has the molecular formula C₁₂H₁₆FN and a molecular weight of 193.26 g/mol. Its IUPAC name is (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine.

Molecular Properties

• Compound Name: (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
• PubChem CID: 142433312
• Molecular Formula: C₁₂H₁₆FN
• Molecular Weight: 193.26 g/mol
• Exact Mass: 193.13
• IUPAC Name: (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
• SMILES: C=C/N=C/C(/C=C(/F)C(=C)C)=C(C)C
• InChI: InChI=1S/C12H16FN/c1-6-14-8-11(9(2)3)7-12(13)10(4)5/h6-8H,1,4H2,2-3,5H3/b12-7+,14-8+
• InChIKey: SQGPVYDXEMIREU-BKKXBQFWSA-N
• XLogP: 3.97
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	193.26
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine?

The IUPAC name of (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine (CID 142433312) is (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine.

What is the SMILES notation for (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine?

The canonical SMILES for (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine is C=C/N=C/C(/C=C(/F)C(=C)C)=C(C)C.

What is the InChIKey of (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine?

The InChIKey is SQGPVYDXEMIREU-BKKXBQFWSA-N. The full InChI is InChI=1S/C12H16FN/c1-6-14-8-11(9(2)3)7-12(13)10(4)5/h6-8H,1,4H2,2-3,5H3/b12-7+,14-8+.

What are the key properties of (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine?

(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine has a molecular weight of 193.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine is sourced from PubChem (CID 142433312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142433312 — identifiers, structure, computed properties (public domain)

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