3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C9H15F3N2O3 — CID 55009560

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-14(5-9(10,11)12)8(17)13-6(2)4-7(15)16/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyXEPLKKBHASTWLK-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.44
Rot. Bonds5

About 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55009560) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55009560
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-3-14(5-9(10,11)12)8(17)13-6(2)4-7(15)16/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyXEPLKKBHASTWLK-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55009560) is 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CCN(CC(F)(F)F)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is XEPLKKBHASTWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-14(5-9(10,11)12)8(17)13-6(2)4-7(15)16/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55009560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).