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

C9H13F3O4 — CID 103719480

IUPAC3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCCOC1
InChIInChI=1S/C9H13F3O4/c10-9(11,12)6(13)4-8(7(14)15)2-1-3-16-5-8/h6,13H,1-5H2,(H,14,15)
InChIKeyYSIWZXGXQWCAGY-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.18
Rot. Bonds3

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

3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid (PubChem CID 103719480) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid
PubChem CID103719480
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)C(F)(F)F)CCCOC1
InChIInChI=1S/C9H13F3O4/c10-9(11,12)6(13)4-8(7(14)15)2-1-3-16-5-8/h6,13H,1-5H2,(H,14,15)
InChIKeyYSIWZXGXQWCAGY-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 3-(3,3,3-trifluoro-2-hydroxypropyl)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

Related Compounds

4-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-4-carboxylic acid
CID 55132575
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxolane-3-carboxylic acid
CID 62740630
2,2-Difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid
CID 63740791
4-(3,3,3-Trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid
CID 79425173
3-(3,3,3-Trifluoro-2-hydroxypropyl)oxolane-3-carboxylic acid
CID 79425718
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
4,4-Difluoro-3-propyloxane-3-carboxylic acid
CID 84780084
4-Hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 84792077
4-Fluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 84793538
3-(2,2-Dimethylpropyl)-4,4-difluorooxane-3-carboxylic acid
CID 84798064

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid (CID 103719480) is 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid is O=C(O)C1(CC(O)C(F)(F)F)CCCOC1.
What is the InChIKey of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid?
The InChIKey is YSIWZXGXQWCAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c10-9(11,12)6(13)4-8(7(14)15)2-1-3-16-5-8/h6,13H,1-5H2,(H,14,15).
What are the key properties of 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid?
3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-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 3-(3,3,3-trifluoro-2-hydroxypropyl)oxane-3-carboxylic acid is sourced from PubChem (CID 103719480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).