butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

C9H14F3NO3 — CID 587635

IUPACbutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-4-5-16-7(14)6-13(2)8(15)9(10,11)12/h3-6H2,1-2H3
InChIKeyHFRYGKNHBRPVJP-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.35
Rot. Bonds5

About butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 587635) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID587635
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namebutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-4-5-16-7(14)6-13(2)8(15)9(10,11)12/h3-6H2,1-2H3
InChIKeyHFRYGKNHBRPVJP-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 587635) is butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is CCCCOC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is HFRYGKNHBRPVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-4-5-16-7(14)6-13(2)8(15)9(10,11)12/h3-6H2,1-2H3.
What are the key properties of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 241.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 587635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).