ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine

C22H31FN2 — CID 143346609

About ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine

ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine (PubChem CID 143346609) has the molecular formula C22H31FN2 and a molecular weight of 342.50 g/mol. Its IUPAC name is ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine.

Molecular Properties

• Compound Name: ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine
• PubChem CID: 143346609
• Molecular Formula: C22H31FN2
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.25
• IUPAC Name: ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine
• SMILES: C#CC=C1C(=C)C(NCCC(/C=C(\C=C)CN)=C(\F)CC)=C1C.CC
• InChI: InChI=1S/C20H25FN2.C2H6/c1-6-9-18-14(4)20(15(18)5)23-11-10-17(19(21)8-3)12-16(7-2)13-22;1-2/h1,7,9,12,23H,2,4,8,10-11,13,22H2,3,5H3;1-2H3/b16-12+,18-9?,19-17+
• InChIKey: PVUZEPURDUWMRM-JEXOKNPKSA-N
• XLogP: 5.10
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?

The IUPAC name of ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine (CID 143346609) is ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine.

What is the SMILES notation for ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?

The canonical SMILES for ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine is C#CC=C1C(=C)C(NCCC(/C=C(\C=C)CN)=C(\F)CC)=C1C.CC.

What is the InChIKey of ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?

The InChIKey is PVUZEPURDUWMRM-JEXOKNPKSA-N. The full InChI is InChI=1S/C20H25FN2.C2H6/c1-6-9-18-14(4)20(15(18)5)23-11-10-17(19(21)8-3)12-16(7-2)13-22;1-2/h1,7,9,12,23H,2,4,8,10-11,13,22H2,3,5H3;1-2H3/b16-12+,18-9?,19-17+;.

What are the key properties of ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine?

ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine has a molecular weight of 342.50 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E,4E)-2-ethenyl-4-(1-fluoropropylidene)-N'-(2-methyl-4-methylidene-3-prop-2-ynylidenecyclobuten-1-yl)hex-2-ene-1,6-diamine is sourced from PubChem (CID 143346609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).