[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine

C₁₃H₁₈F₃NO₂ — CID 65175971

About [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine

[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 65175971) has the molecular formula C₁₃H₁₈F₃NO₂ and a molecular weight of 277.29 g/mol. Its IUPAC name is [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
• PubChem CID: 65175971
• Molecular Formula: C₁₃H₁₈F₃NO₂
• Molecular Weight: 277.29 g/mol
• Exact Mass: 277.13
• IUPAC Name: [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
• SMILES: CCOCCCOc1ccc(CN)cc1C(F)(F)F
• InChI: InChI=1S/C13H18F3NO2/c1-2-18-6-3-7-19-12-5-4-10(9-17)8-11(12)13(14,15)16/h4-5,8H,2-3,6-7,9,17H2,1H3
• InChIKey: XQOZWPABGXDCDO-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.29
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?

The IUPAC name of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine (CID 65175971) is [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine.

What is the SMILES notation for [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?

The canonical SMILES for [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine is CCOCCCOc1ccc(CN)cc1C(F)(F)F.

What is the InChIKey of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?

The InChIKey is XQOZWPABGXDCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-18-6-3-7-19-12-5-4-10(9-17)8-11(12)13(14,15)16/h4-5,8H,2-3,6-7,9,17H2,1H3.

What are the key properties of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?

[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 277.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 65175971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65175971 — identifiers, structure, computed properties (public domain)

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