2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

C8H13F3N2O4 — CID 61492159

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-5(6(14)15)13-7(16)12-2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyCVDCPTWTNPZQND-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.34
Rot. Bonds6

About 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 61492159) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID61492159
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-5(6(14)15)13-7(16)12-2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyCVDCPTWTNPZQND-UHFFFAOYSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 61492159) is 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is CVDCPTWTNPZQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-5(6(14)15)13-7(16)12-2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 61492159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).