1-Trifluoroacetoxy-2-methylpentane

Name: 1-Trifluoroacetoxy-2-methylpentane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₁₃F₃O₂ — CID 537617

Data last refreshed: 2026-04-14 (MolForge compound catalog, from PubChem)

IUPAC2-methylpentyl 2,2,2-trifluoroacetate

SMILESCCCC(C)COC(=O)C(F)(F)F

InChIInChI=1S/C8H13F3O2/c1-3-4-6(2)5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3

InChIKeyGBYOBQDQHJMOCS-UHFFFAOYSA-N

MW198.18 g/mol

LogP2.53

Rot. Bonds4

About 1-Trifluoroacetoxy-2-methylpentane

1-Trifluoroacetoxy-2-methylpentane (PubChem CID 537617) has the molecular formula C₈H₁₃F₃O₂ and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-methylpentyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name	1-Trifluoroacetoxy-2-methylpentane
PubChem CID	537617
Molecular Formula	C₈H₁₃F₃O₂
Molecular Weight	198.18 g/mol
Exact Mass	198.09
IUPAC Name	2-methylpentyl 2,2,2-trifluoroacetate
SMILES	CCCC(C)COC(=O)C(F)(F)F
InChI	InChI=1S/C8H13F3O2/c1-3-4-6(2)5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKey	GBYOBQDQHJMOCS-UHFFFAOYSA-N
XLogP	2.53
TPSA	26.30 Å²
H-Bond Donors
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

Frequently Asked Questions

What is the IUPAC name of 1-Trifluoroacetoxy-2-methylpentane?

The IUPAC name of 1-Trifluoroacetoxy-2-methylpentane (CID 537617) is 2-methylpentyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 1-Trifluoroacetoxy-2-methylpentane?

The canonical SMILES for 1-Trifluoroacetoxy-2-methylpentane is CCCC(C)COC(=O)C(F)(F)F.

What is the InChIKey of 1-Trifluoroacetoxy-2-methylpentane?

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

What are the key properties of 1-Trifluoroacetoxy-2-methylpentane?

1-Trifluoroacetoxy-2-methylpentane 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 1-Trifluoroacetoxy-2-methylpentane is sourced from PubChem (CID 537617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 537617 — identifiers, structure, computed properties (public domain)

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