butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C11H18F3NO3 — CID 597711

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

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

butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 597711) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID597711
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C11H18F3NO3/c1-4-6-8(9(16)18-7(3)5-2)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyXRXZXYIBIZJYGE-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

Analyze butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 597711) is butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is XRXZXYIBIZJYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-6-8(9(16)18-7(3)5-2)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate 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 butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 597711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).