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

C9H14F3NO3 — CID 539388

IUPACpentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCC(C)OC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-4-6(2)16-7(14)5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyDPUNXQUBFPUAAD-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds5

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

pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 539388) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namepentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID539388
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namepentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCC(C)OC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-4-6(2)16-7(14)5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyDPUNXQUBFPUAAD-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 539388) is pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCC(C)OC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is DPUNXQUBFPUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-4-6(2)16-7(14)5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 539388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).