3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

C8H11F3O3 — CID 103719495

IUPAC3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCCOC1
InChIInChI=1S/C8H11F3O3/c9-8(10,11)4-7(6(12)13)2-1-3-14-5-7/h1-5H2,(H,12,13)
InChIKeyDUGNMMZKIIINTP-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.82
Rot. Bonds2

About 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (PubChem CID 103719495) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
PubChem CID103719495
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCCOC1
InChIInChI=1S/C8H11F3O3/c9-8(10,11)4-7(6(12)13)2-1-3-14-5-7/h1-5H2,(H,12,13)
InChIKeyDUGNMMZKIIINTP-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (CID 103719495) is 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCCOC1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The InChIKey is DUGNMMZKIIINTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c9-8(10,11)4-7(6(12)13)2-1-3-14-5-7/h1-5H2,(H,12,13).
What are the key properties of 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid has a molecular weight of 212.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 103719495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).