4-Methylpentyl trifluoroacetate #

C₈H₁₃F₃O₂ — CID 537783

About 4-Methylpentyl trifluoroacetate #

4-Methylpentyl trifluoroacetate # (PubChem CID 537783) has the molecular formula C₈H₁₃F₃O₂ and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-methylpentyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-Methylpentyl trifluoroacetate #
• PubChem CID: 537783
• Molecular Formula: C₈H₁₃F₃O₂
• Molecular Weight: 198.18 g/mol
• Exact Mass: 198.09
• IUPAC Name: 4-methylpentyl 2,2,2-trifluoroacetate
• SMILES: CC(C)CCCOC(=O)C(F)(F)F
• InChI: InChI=1S/C8H13F3O2/c1-6(2)4-3-5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
• InChIKey: YVQDQJNIGSBFAW-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.18
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-Methylpentyl trifluoroacetate #?

The IUPAC name of 4-Methylpentyl trifluoroacetate # (CID 537783) is 4-methylpentyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 4-Methylpentyl trifluoroacetate #?

The canonical SMILES for 4-Methylpentyl trifluoroacetate # is CC(C)CCCOC(=O)C(F)(F)F.

What is the InChIKey of 4-Methylpentyl trifluoroacetate #?

The InChIKey is YVQDQJNIGSBFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-6(2)4-3-5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3.

What are the key properties of 4-Methylpentyl trifluoroacetate #?

4-Methylpentyl trifluoroacetate # has a molecular weight of 198.18 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-Methylpentyl trifluoroacetate # is sourced from PubChem (CID 537783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 537783 — identifiers, structure, computed properties (public domain)

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