(E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine

C21H31FN2 — CID 143342084

About (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine

(E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine (PubChem CID 143342084) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine.

Molecular Properties

• Compound Name: (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine
• PubChem CID: 143342084
• Molecular Formula: C21H31FN2
• Molecular Weight: 330.49 g/mol
• Exact Mass: 330.25
• IUPAC Name: (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine
• SMILES: C=C(NC/C(C=CCC)=C/C(=C)C(C)F)C(=C)/C(=C/N=C/C)CC
• InChI: InChI=1S/C21H31FN2/c1-8-11-12-20(13-16(4)18(6)22)14-24-19(7)17(5)21(9-2)15-23-10-3/h10-13,15,18,24H,4-5,7-9,14H2,1-3,6H3/b12-11?,20-13+,21-15-,23-10+
• InChIKey: QMCRAHUFEHXRHL-YPGSSZCOSA-N
• XLogP: 5.84
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.49
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine?

The IUPAC name of (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine (CID 143342084) is (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine.

What is the SMILES notation for (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine?

The canonical SMILES for (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine is C=C(NC/C(C=CCC)=C/C(=C)C(C)F)C(=C)/C(=C/N=C/C)CC.

What is the InChIKey of (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine?

The InChIKey is QMCRAHUFEHXRHL-YPGSSZCOSA-N. The full InChI is InChI=1S/C21H31FN2/c1-8-11-12-20(13-16(4)18(6)22)14-24-19(7)17(5)21(9-2)15-23-10-3/h10-13,15,18,24H,4-5,7-9,14H2,1-3,6H3/b12-11?,20-13+,21-15-,23-10+.

What are the key properties of (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine?

(E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine has a molecular weight of 330.49 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-but-1-enyl-N-[(4Z)-4-[(ethylideneamino)methylidene]-3-methylidenehex-1-en-2-yl]-5-fluoro-4-methylidenehex-2-en-1-amine is sourced from PubChem (CID 143342084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).