propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate

C11H13F6NO5 — CID 6430285

IUPACpropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
SMILESCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C11H13F6NO5/c1-4(2)22-7(19)6(18-8(20)10(12,13)14)5(3)23-9(21)11(15,16)17/h4-6H,1-3H3,(H,18,20)
InChIKeyBQCCNVGQXRSHIG-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.48
Rot. Bonds5

About propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate

propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate (PubChem CID 6430285) has the molecular formula C11H13F6NO5 and a molecular weight of 353.22 g/mol. Its IUPAC name is propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
PubChem CID6430285
Molecular FormulaC11H13F6NO5
Molecular Weight353.22 g/mol
Exact Mass353.07
IUPAC Namepropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
SMILESCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C11H13F6NO5/c1-4(2)22-7(19)6(18-8(20)10(12,13)14)5(3)23-9(21)11(15,16)17/h4-6H,1-3H3,(H,18,20)
InChIKeyBQCCNVGQXRSHIG-UHFFFAOYSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The IUPAC name of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate (CID 6430285) is propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate.
What is the SMILES notation for propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The canonical SMILES for propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate is CC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)OC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The InChIKey is BQCCNVGQXRSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO5/c1-4(2)22-7(19)6(18-8(20)10(12,13)14)5(3)23-9(21)11(15,16)17/h4-6H,1-3H3,(H,18,20).
What are the key properties of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate has a molecular weight of 353.22 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate is sourced from PubChem (CID 6430285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).