1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C12H17F3N2O4 — CID 57383514

IUPAC1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N2O2.C2HF3O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14;3-2(4,5)1(6)7/h5-6H,1-4,7-8,11H2;(H,6,7)
InChIKeyRBQIUIPYPXTLRY-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.06
Rot. Bonds6

About 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 57383514) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID57383514
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N2O2.C2HF3O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14;3-2(4,5)1(6)7/h5-6H,1-4,7-8,11H2;(H,6,7)
InChIKeyRBQIUIPYPXTLRY-UHFFFAOYSA-N
XLogP1.06
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 57383514) is 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is NCCCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RBQIUIPYPXTLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C2HF3O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14;3-2(4,5)1(6)7/h5-6H,1-4,7-8,11H2;(H,6,7).
What are the key properties of 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 310.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57383514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).