2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid

C9H15F3N2O4 — CID 63833357

IUPAC2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-2-14(5-7(15)16)8(17)13-3-4-18-6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyKAANVJZUIVRVCA-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.68
Rot. Bonds7

About 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid

2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid (PubChem CID 63833357) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
PubChem CID63833357
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-2-14(5-7(15)16)8(17)13-3-4-18-6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyKAANVJZUIVRVCA-UHFFFAOYSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carbonyl-bis-glycin-athylester
CID 61205093
Ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
N-methyl-N-[2-(methylamino)ethyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 67765031
Ethyl 2-[formyl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 87940906
2-Oxo-2-[1-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetic acid
CID 141299462
Methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
CID 44613837
Ethyl 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54948797
Ethyl 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949013
Ethyl 2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949244
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]acetic acid
CID 54962278
2-[2-Methoxyethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
CID 54969405
2-[[2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 55009804

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid (CID 63833357) is 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The InChIKey is KAANVJZUIVRVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-2-14(5-7(15)16)8(17)13-3-4-18-6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid has a molecular weight of 272.22 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 63833357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).