propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C11H18F3NO3 — CID 529797

IUPACpropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-8(9(16)18-7(2)3)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyHYRZCTVPACSGPE-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds6

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

propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 529797) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID529797
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namepropan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-8(9(16)18-7(2)3)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyHYRZCTVPACSGPE-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 529797) is propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCC(NC(=O)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is HYRZCTVPACSGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-5-6-8(9(16)18-7(2)3)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 529797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).