4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid

C12H20F3NO3 — CID 62390835

IUPAC4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20F3NO3/c1-2-5-16(9-12(13,14)15)8-11(10(17)18)3-6-19-7-4-11/h2-9H2,1H3,(H,17,18)
InChIKeyYSGBRGHXVVTTLA-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds6

About 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid

4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 62390835) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID62390835
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20F3NO3/c1-2-5-16(9-12(13,14)15)8-11(10(17)18)3-6-19-7-4-11/h2-9H2,1H3,(H,17,18)
InChIKeyYSGBRGHXVVTTLA-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]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-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid (CID 62390835) is 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid is CCCN(CC(F)(F)F)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is YSGBRGHXVVTTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-5-16(9-12(13,14)15)8-11(10(17)18)3-6-19-7-4-11/h2-9H2,1H3,(H,17,18).
What are the key properties of 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62390835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).