propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate

C11H14F6N2O4 — CID 6430284

IUPACpropan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)OC(=O)C(CCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C11H14F6N2O4/c1-5(2)23-7(20)6(19-9(22)11(15,16)17)3-4-18-8(21)10(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyQPYOLYVWVHLBGA-UHFFFAOYSA-N
MW352.23 g/mol
LogP1.05
Rot. Bonds6

About propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate

propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 6430284) has the molecular formula C11H14F6N2O4 and a molecular weight of 352.23 g/mol. Its IUPAC name is propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID6430284
Molecular FormulaC11H14F6N2O4
Molecular Weight352.23 g/mol
Exact Mass352.09
IUPAC Namepropan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)OC(=O)C(CCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C11H14F6N2O4/c1-5(2)23-7(20)6(19-9(22)11(15,16)17)3-4-18-8(21)10(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyQPYOLYVWVHLBGA-UHFFFAOYSA-N
XLogP1.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate (CID 6430284) is propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate is CC(C)OC(=O)C(CCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is QPYOLYVWVHLBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6N2O4/c1-5(2)23-7(20)6(19-9(22)11(15,16)17)3-4-18-8(21)10(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate?
propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 352.23 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-bis[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 6430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).