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

C9H14F3NO4 — CID 62827965

IUPAC3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESCCN(C(=O)OCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C9H14F3NO4/c1-3-13(6(2)4-7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyRAPIFHGIPHIFFZ-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.87
Rot. Bonds5

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

3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (PubChem CID 62827965) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
PubChem CID62827965
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESCCN(C(=O)OCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C9H14F3NO4/c1-3-13(6(2)4-7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyRAPIFHGIPHIFFZ-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (CID 62827965) is 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is CCN(C(=O)OCC(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The InChIKey is RAPIFHGIPHIFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-13(6(2)4-7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 62827965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).