4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid

C9H13F3O4 — CID 106705371

IUPAC4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(COCC(F)(F)F)CCOCC1
InChIInChI=1S/C9H13F3O4/c10-9(11,12)6-16-5-8(7(13)14)1-3-15-4-2-8/h1-6H2,(H,13,14)
InChIKeyHBOBSOATCNZIHL-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.45
Rot. Bonds4

About 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid

4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid (PubChem CID 106705371) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid
PubChem CID106705371
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(COCC(F)(F)F)CCOCC1
InChIInChI=1S/C9H13F3O4/c10-9(11,12)6-16-5-8(7(13)14)1-3-15-4-2-8/h1-6H2,(H,13,14)
InChIKeyHBOBSOATCNZIHL-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid (CID 106705371) is 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid is O=C(O)C1(COCC(F)(F)F)CCOCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid?
The InChIKey is HBOBSOATCNZIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c10-9(11,12)6-16-5-8(7(13)14)1-3-15-4-2-8/h1-6H2,(H,13,14).
What are the key properties of 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid?
4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid has a molecular weight of 242.19 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxymethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 106705371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).