butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C8H12F3NO3 — CID 546365

IUPACbutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCC(C)OC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-5(2)15-6(13)4-12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyTVONEBRJOVHVCS-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds4

About butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate

butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 546365) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID546365
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCC(C)OC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-5(2)15-6(13)4-12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyTVONEBRJOVHVCS-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 546365) is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCC(C)OC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is TVONEBRJOVHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-5(2)15-6(13)4-12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14).
What are the key properties of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 546365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).