2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid

C9H13F3O4 — CID 114533932

IUPAC2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCOC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O4/c1-6-8(7(13)14,2-4-15-6)3-5-16-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyWPUJKHJIIKETLC-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.79
Rot. Bonds4

About 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid

2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid (PubChem CID 114533932) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid
PubChem CID114533932
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCOC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O4/c1-6-8(7(13)14,2-4-15-6)3-5-16-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyWPUJKHJIIKETLC-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid (CID 114533932) is 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid is CC1OCCC1(CCOC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid?
The InChIKey is WPUJKHJIIKETLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-6-8(7(13)14,2-4-15-6)3-5-16-9(10,11)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid?
2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid has a molecular weight of 242.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethoxy)ethyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 114533932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).