4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid

C8H13F3N2O3 — CID 43151981

IUPAC4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-13(4-2-3-6(14)15)7(16)12-5-8(9,10)11/h2-5H2,1H3,(H,12,16)(H,14,15)
InChIKeyXZLCHQYKQFVWQG-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.05
Rot. Bonds5

About 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid

4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid (PubChem CID 43151981) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid
PubChem CID43151981
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-13(4-2-3-6(14)15)7(16)12-5-8(9,10)11/h2-5H2,1H3,(H,12,16)(H,14,15)
InChIKeyXZLCHQYKQFVWQG-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid (CID 43151981) is 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid?
The InChIKey is XZLCHQYKQFVWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-13(4-2-3-6(14)15)7(16)12-5-8(9,10)11/h2-5H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid?
4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 43151981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).