N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide

C9H9F3N2O3 — CID 59511121

IUPACN-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C1C=CC(=O)N1CCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)8(17)13-4-1-5-14-6(15)2-3-7(14)16/h2-3H,1,4-5H2,(H,13,17)
InChIKeyBXHVVPHGDRMBKW-UHFFFAOYSA-N
MW250.18 g/mol
LogP-0.02
Rot. Bonds4

About N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 59511121) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID59511121
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC NameN-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESO=C1C=CC(=O)N1CCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)8(17)13-4-1-5-14-6(15)2-3-7(14)16/h2-3H,1,4-5H2,(H,13,17)
InChIKeyBXHVVPHGDRMBKW-UHFFFAOYSA-N
XLogP-0.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 59511121) is N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide is O=C1C=CC(=O)N1CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is BXHVVPHGDRMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)8(17)13-4-1-5-14-6(15)2-3-7(14)16/h2-3H,1,4-5H2,(H,13,17).
What are the key properties of N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 250.18 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).