4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid

C9H13F3O4 — CID 79425173

IUPAC4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCOCC1
InChIInChI=1S/C9H13F3O4/c10-9(11,12)6(13)5-8(7(14)15)1-3-16-4-2-8/h6,13H,1-5H2,(H,14,15)
InChIKeyZMWBZJRZUHYIFP-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.18
Rot. Bonds3

About 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid

4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid (PubChem CID 79425173) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid
PubChem CID79425173
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCOCC1
InChIInChI=1S/C9H13F3O4/c10-9(11,12)6(13)5-8(7(14)15)1-3-16-4-2-8/h6,13H,1-5H2,(H,14,15)
InChIKeyZMWBZJRZUHYIFP-UHFFFAOYSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-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 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid (CID 79425173) is 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid is O=C(O)C1(CC(O)C(F)(F)F)CCOCC1.
What is the InChIKey of 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid?
The InChIKey is ZMWBZJRZUHYIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c10-9(11,12)6(13)5-8(7(14)15)1-3-16-4-2-8/h6,13H,1-5H2,(H,14,15).
What are the key properties of 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid?
4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid has a molecular weight of 242.19 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid is sourced from PubChem (CID 79425173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).