butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate

C11H13F6NO5 — CID 545428

IUPACbutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCCC(C)OC(=O)C(COC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C11H13F6NO5/c1-3-5(2)23-7(19)6(18-8(20)10(12,13)14)4-22-9(21)11(15,16)17/h5-6H,3-4H2,1-2H3,(H,18,20)
InChIKeyZIZCFFLTIFPPRO-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.48
Rot. Bonds6

About butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate

butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 545428) has the molecular formula C11H13F6NO5 and a molecular weight of 353.22 g/mol. Its IUPAC name is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID545428
Molecular FormulaC11H13F6NO5
Molecular Weight353.22 g/mol
Exact Mass353.07
IUPAC Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCCC(C)OC(=O)C(COC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C11H13F6NO5/c1-3-5(2)23-7(19)6(18-8(20)10(12,13)14)4-22-9(21)11(15,16)17/h5-6H,3-4H2,1-2H3,(H,18,20)
InChIKeyZIZCFFLTIFPPRO-UHFFFAOYSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 545428) is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate is CCC(C)OC(=O)C(COC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is ZIZCFFLTIFPPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO5/c1-3-5(2)23-7(19)6(18-8(20)10(12,13)14)4-22-9(21)11(15,16)17/h5-6H,3-4H2,1-2H3,(H,18,20).
What are the key properties of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 353.22 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 545428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).