4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid

C8H12F3NO3 — CID 66236643

IUPAC4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid
SMILESCN(CC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-12(4-8(9,10)11)6-3-15-2-5(6)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyDALURFVZGOFYRO-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.58
Rot. Bonds3

About 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid

4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid (PubChem CID 66236643) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid
PubChem CID66236643
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid
SMILESCN(CC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-12(4-8(9,10)11)6-3-15-2-5(6)7(13)14/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyDALURFVZGOFYRO-UHFFFAOYSA-N
XLogP0.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid (CID 66236643) is 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid is CN(CC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid?
The InChIKey is DALURFVZGOFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-12(4-8(9,10)11)6-3-15-2-5(6)7(13)14/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid?
4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid has a molecular weight of 227.18 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).