2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H19F3N2O3 — CID 79791161

IUPAC2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=C(C)CN(CC)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-5-17(7-8(2)3)9(18)6-16-11(4,10(19)20)12(13,14)15/h16H,2,5-7H2,1,3-4H3,(H,19,20)
InChIKeyKJIDQWQXRDWXIR-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.41
Rot. Bonds7

About 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791161) 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]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791161
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=C(C)CN(CC)C(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-5-17(7-8(2)3)9(18)6-16-11(4,10(19)20)12(13,14)15/h16H,2,5-7H2,1,3-4H3,(H,19,20)
InChIKeyKJIDQWQXRDWXIR-UHFFFAOYSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
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]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791161) is 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is C=C(C)CN(CC)C(=O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KJIDQWQXRDWXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-5-17(7-8(2)3)9(18)6-16-11(4,10(19)20)12(13,14)15/h16H,2,5-7H2,1,3-4H3,(H,19,20).
What are the key properties of 2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 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]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).