2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid

C8H13F3N2O4 — CID 54962278

IUPAC2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)5-17-3-1-2-12-7(16)13-4-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyJZPWTQPTGLLOOY-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.34
Rot. Bonds7

About 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid

2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid (PubChem CID 54962278) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid
PubChem CID54962278
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c9-8(10,11)5-17-3-1-2-12-7(16)13-4-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyJZPWTQPTGLLOOY-UHFFFAOYSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 54962279
2-[Carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 55246706
2-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 55260124
Ethyl 2-(3,3,3-trifluoropropylcarbamoylamino)acetate
CID 60969883
Ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate
CID 60970480
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 61491449
2-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 61492159
2-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
2-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 61492739
Ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate
CID 62945323
2-(3,3,3-Trifluoropropylcarbamoylamino)acetic acid
CID 63227637
(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63832119

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid (CID 54962278) is 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid is O=C(O)CNC(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid?
The InChIKey is JZPWTQPTGLLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c9-8(10,11)5-17-3-1-2-12-7(16)13-4-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid?
2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid has a molecular weight of 258.20 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]acetic acid is sourced from PubChem (CID 54962278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).