2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

C9H14F3NO4 — CID 79806549

IUPAC2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCCC(CC)(NC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-3-8(4-2,6(14)15)13-7(16)17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyCLWKFXNQCHETLZ-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.92
Rot. Bonds5

About 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (PubChem CID 79806549) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
PubChem CID79806549
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCCC(CC)(NC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-3-8(4-2,6(14)15)13-7(16)17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyCLWKFXNQCHETLZ-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (CID 79806549) is 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is CCC(CC)(NC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The InChIKey is CLWKFXNQCHETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-8(4-2,6(14)15)13-7(16)17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 79806549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).