4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid

C11H17F3N2O4 — CID 115439942

IUPAC4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-15-5-8(17)16-6-10(9(18)19)1-3-20-4-2-10/h15H,1-7H2,(H,16,17)(H,18,19)
InChIKeyCSWVBIFXNMXFCY-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.14
Rot. Bonds6

About 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115439942) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115439942
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(CNCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-15-5-8(17)16-6-10(9(18)19)1-3-20-4-2-10/h15H,1-7H2,(H,16,17)(H,18,19)
InChIKeyCSWVBIFXNMXFCY-UHFFFAOYSA-N
XLogP0.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 115439942) is 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(CNCC(F)(F)F)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is CSWVBIFXNMXFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)7-15-5-8(17)16-6-10(9(18)19)1-3-20-4-2-10/h15H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115439942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).