(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine

C₁₃H₁₈FNO — CID 104929522

About (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine

(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine (PubChem CID 104929522) has the molecular formula C₁₃H₁₈FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
• PubChem CID: 104929522
• Molecular Formula: C₁₃H₁₈FNO
• Molecular Weight: 223.29 g/mol
• Exact Mass: 223.14
• IUPAC Name: (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
• SMILES: C=C(C)CCOc1ccc([C@@H](C)N)cc1F
• InChI: InChI=1S/C13H18FNO/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10H,1,6-7,15H2,2-3H3/t10-/m1/s1
• InChIKey: GAGXXAWKGVLPOX-SNVBAGLBSA-N
• XLogP: 3.19
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.29
LogP ≤ 5	3.19
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 (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?

The IUPAC name of (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine (CID 104929522) is (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine.

What is the SMILES notation for (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?

The canonical SMILES for (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine is C=C(C)CCOc1ccc([C@@H](C)N)cc1F.

What is the InChIKey of (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?

The InChIKey is GAGXXAWKGVLPOX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18FNO/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8,10H,1,6-7,15H2,2-3H3/t10-/m1/s1.

What are the key properties of (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?

(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine has a molecular weight of 223.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine is sourced from PubChem (CID 104929522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 104929522 — identifiers, structure, computed properties (public domain)

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