2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O3 — CID 79257866

IUPAC2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=C(C)CN(CC)C(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-4-17(5-9(2)3)10(18)6-16(7-11(19)20)8-12(13,14)15/h2,4-8H2,1,3H3,(H,19,20)
InChIKeyQZYIULMFEUYEIB-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.36
Rot. Bonds8

About 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257866) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257866
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=C(C)CN(CC)C(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-4-17(5-9(2)3)10(18)6-16(7-11(19)20)8-12(13,14)15/h2,4-8H2,1,3H3,(H,19,20)
InChIKeyQZYIULMFEUYEIB-UHFFFAOYSA-N
XLogP1.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257866) is 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is C=C(C)CN(CC)C(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QZYIULMFEUYEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-4-17(5-9(2)3)10(18)6-16(7-11(19)20)8-12(13,14)15/h2,4-8H2,1,3H3,(H,19,20).
What are the key properties of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.29 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).