butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C11H18F3NO3 — CID 519002

IUPACbutyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-18-9(16)8(7(2)3)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyJYZZGZVAOFYMDY-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.03
Rot. Bonds6

About butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 519002) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID519002
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-18-9(16)8(7(2)3)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyJYZZGZVAOFYMDY-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
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 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 519002) is butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)C(NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is JYZZGZVAOFYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-5-6-18-9(16)8(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 butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 519002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).