ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate

C8H12F3NO3 — CID 62734875

IUPACethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-15-6(13)4-3-5-12-7(14)8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyRLLVUVGFQAUJHL-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds5

About ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate

ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 62734875) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID62734875
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-15-6(13)4-3-5-12-7(14)8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyRLLVUVGFQAUJHL-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate
CID 64576196
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 44721217
ethyl 4-(pentanoylamino)butanoate
CID 60654722
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
ethyl 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]propanoate
CID 65267148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 62734875) is ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is CCOC(=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is RLLVUVGFQAUJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-2-15-6(13)4-3-5-12-7(14)8(9,10)11/h2-5H2,1H3,(H,12,14).
What are the key properties of ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 62734875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).