2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H20F3NO3 — CID 79266719

IUPAC2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1(C)CC(N(CC(=O)O)CC(F)(F)F)CCO1
InChIInChI=1S/C12H20F3NO3/c1-3-11(2)6-9(4-5-19-11)16(7-10(17)18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyXEAJIKHCWUKPBG-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds5

About 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266719) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266719
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1(C)CC(N(CC(=O)O)CC(F)(F)F)CCO1
InChIInChI=1S/C12H20F3NO3/c1-3-11(2)6-9(4-5-19-11)16(7-10(17)18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyXEAJIKHCWUKPBG-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266719) is 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCC1(C)CC(N(CC(=O)O)CC(F)(F)F)CCO1.
What is the InChIKey of 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XEAJIKHCWUKPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-3-11(2)6-9(4-5-19-11)16(7-10(17)18)8-12(13,14)15/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-methyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).