[1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate

C12H15F3N2O4 — CID 90458592

IUPAC[1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate
SMILESNC(CCCCCN1C(=O)C=CC1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)11(20)21-8(16)4-2-1-3-7-17-9(18)5-6-10(17)19/h5-6,8H,1-4,7,16H2
InChIKeyJBXBBYRHWZDPKJ-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.86
Rot. Bonds7

About [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate

[1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate (PubChem CID 90458592) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate
PubChem CID90458592
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name[1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate
SMILESNC(CCCCCN1C(=O)C=CC1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)11(20)21-8(16)4-2-1-3-7-17-9(18)5-6-10(17)19/h5-6,8H,1-4,7,16H2
InChIKeyJBXBBYRHWZDPKJ-UHFFFAOYSA-N
XLogP0.86
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate (CID 90458592) is [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate is NC(CCCCCN1C(=O)C=CC1=O)OC(=O)C(F)(F)F.
What is the InChIKey of [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate?
The InChIKey is JBXBBYRHWZDPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)11(20)21-8(16)4-2-1-3-7-17-9(18)5-6-10(17)19/h5-6,8H,1-4,7,16H2.
What are the key properties of [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate?
[1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate has a molecular weight of 308.26 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-6-(2,5-dioxopyrrol-1-yl)hexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90458592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).