(1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine

C₁₁H₂₀FN — CID 170326955

About (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine

(1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine (PubChem CID 170326955) has the molecular formula C₁₁H₂₀FN and a molecular weight of 185.29 g/mol. Its IUPAC name is (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine
• PubChem CID: 170326955
• Molecular Formula: C₁₁H₂₀FN
• Molecular Weight: 185.29 g/mol
• Exact Mass: 185.16
• IUPAC Name: (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine
• SMILES: C=C/C(=C\NC(C)(F)C(C)C)CC
• InChI: InChI=1S/C11H20FN/c1-6-10(7-2)8-13-11(5,12)9(3)4/h6,8-9,13H,1,7H2,2-5H3/b10-8+
• InChIKey: QLSHDQHFSHPNFZ-CSKARUKUSA-N
• XLogP: 3.40
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	185.29
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine?

The IUPAC name of (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine (CID 170326955) is (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine.

What is the SMILES notation for (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine?

The canonical SMILES for (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine is C=C/C(=C\NC(C)(F)C(C)C)CC.

What is the InChIKey of (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine?

The InChIKey is QLSHDQHFSHPNFZ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H20FN/c1-6-10(7-2)8-13-11(5,12)9(3)4/h6,8-9,13H,1,7H2,2-5H3/b10-8+.

What are the key properties of (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine?

(1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine has a molecular weight of 185.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-2-ethyl-N-(2-fluoro-3-methylbutan-2-yl)buta-1,3-dien-1-amine is sourced from PubChem (CID 170326955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170326955 — identifiers, structure, computed properties (public domain)

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