N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine

C₁₂H₁₇FN₂ — CID 77110788

About N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine

N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine (PubChem CID 77110788) has the molecular formula C₁₂H₁₇FN₂ and a molecular weight of 208.28 g/mol. Its IUPAC name is N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine.

Molecular Properties

• Compound Name: N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine
• PubChem CID: 77110788
• Molecular Formula: C₁₂H₁₇FN₂
• Molecular Weight: 208.28 g/mol
• Exact Mass: 208.14
• IUPAC Name: N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine
• SMILES: CCN(CC=CCN)c1cccc(F)c1
• InChI: InChI=1S/C12H17FN2/c1-2-15(9-4-3-8-14)12-7-5-6-11(13)10-12/h3-7,10H,2,8-9,14H2,1H3
• InChIKey: NYCLRRVMDCMUTL-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.28
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?

The IUPAC name of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine (CID 77110788) is N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine.

What is the SMILES notation for N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?

The canonical SMILES for N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine is CCN(CC=CCN)c1cccc(F)c1.

What is the InChIKey of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?

The InChIKey is NYCLRRVMDCMUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-2-15(9-4-3-8-14)12-7-5-6-11(13)10-12/h3-7,10H,2,8-9,14H2,1H3.

What are the key properties of N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine?

N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine has a molecular weight of 208.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-N'-(3-fluorophenyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77110788 — identifiers, structure, computed properties (public domain)

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