but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C8H8F3NO3 — CID 86715157

IUPACbut-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC#CCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h4-5H2,1H3,(H,12,14)
InChIKeyMBYHAPSLVHSOBT-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.23
Rot. Bonds3

About but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 86715157) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebut-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID86715157
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Namebut-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC#CCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h4-5H2,1H3,(H,12,14)
InChIKeyMBYHAPSLVHSOBT-UHFFFAOYSA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Glycine, N-(trifluoroacetyl)-, methyl ester
CID 136228
Ethyl 2-(2,2,2-trifluoroacetamido)acetate
CID 580910
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
tert-Butyl N-(Trifluoroacetyl)glycinate
CID 11075136
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Acetic acid, (2-fluoroacetamido)-, ethyl ester
CID 9749
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617
Glycine, N-trifluoroacetyl-, 2,2,3,3,3-pentafluoropropyl ester
CID 91712743
Ethyl 4-((E)-[4-(formylamino)phenyl]diazenyl)benzoate
CID 529793
Alanine, N-(trifluoroacetyl)-, butyl ester, L-
CID 520169

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 86715157) is but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CC#CCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is MBYHAPSLVHSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h4-5H2,1H3,(H,12,14).
What are the key properties of but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 223.15 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 86715157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).