3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C7H11F3N2O3 — CID 61183972

IUPAC3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-4(2-5(13)14)12-6(15)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyJVOACJNJTQKVKQ-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.71
Rot. Bonds4

About 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 61183972) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID61183972
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-4(2-5(13)14)12-6(15)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyJVOACJNJTQKVKQ-UHFFFAOYSA-N
XLogP0.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic 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 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 61183972) is 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is JVOACJNJTQKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-4(2-5(13)14)12-6(15)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 228.17 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61183972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).