3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

C9H15F3N2O4 — CID 55259930

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-6(4-7(15)16)14-8(17)13-2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyTULNWCQUWNNFJH-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.73
Rot. Bonds7

About 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 55259930) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID55259930
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-6(4-7(15)16)14-8(17)13-2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyTULNWCQUWNNFJH-UHFFFAOYSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 54962279
4-Methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55076242
(2S)-4-methoxy-4-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 55204422
(2S)-4-methoxy-4-oxo-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 55206330
2-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 55260124
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
CID 55260125
3-Hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 55260318
3-(2,2,2-Trifluoroethylcarbamoylamino)butanoic acid
CID 61183972
3-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
4-Hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61230264
3-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
CID 61490918
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
CID 61491448

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (CID 55259930) is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is TULNWCQUWNNFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-6(4-7(15)16)14-8(17)13-2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55259930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).