[methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate

C8H13F3N2O3 — CID 146478953

IUPAC[methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate
SMILESCNCCCC(=O)N(C)OC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-12-5-3-4-6(14)13(2)16-7(15)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyYMKGFBTZDMVAPC-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.46
Rot. Bonds4

About [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate

[methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 146478953) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate
PubChem CID146478953
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name[methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate
SMILESCNCCCC(=O)N(C)OC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-12-5-3-4-6(14)13(2)16-7(15)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyYMKGFBTZDMVAPC-UHFFFAOYSA-N
XLogP0.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate (CID 146478953) is [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate is CNCCCC(=O)N(C)OC(=O)C(F)(F)F.
What is the InChIKey of [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is YMKGFBTZDMVAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-12-5-3-4-6(14)13(2)16-7(15)8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate?
[methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 242.20 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[4-(methylamino)butanoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146478953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).