N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide

C12H16F3N3O3 — CID 138691851

IUPACN'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide
SMILESCC(C)(CCN1C(=O)C=CC1=O)CNNC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-11(2,7-16-17-10(21)12(13,14)15)5-6-18-8(19)3-4-9(18)20/h3-4,16H,5-7H2,1-2H3,(H,17,21)
InChIKeyQGPPEGZOPWBJKK-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.51
Rot. Bonds6

About N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide

N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide (PubChem CID 138691851) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide.

Molecular Properties

Compound NameN'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide
PubChem CID138691851
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide
SMILESCC(C)(CCN1C(=O)C=CC1=O)CNNC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-11(2,7-16-17-10(21)12(13,14)15)5-6-18-8(19)3-4-9(18)20/h3-4,16H,5-7H2,1-2H3,(H,17,21)
InChIKeyQGPPEGZOPWBJKK-UHFFFAOYSA-N
XLogP0.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanehydrazide trifluoroacetate
CID 70980510
4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide
CID 70980511
4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;methane
CID 159103514

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide?
The IUPAC name of N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide (CID 138691851) is N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide.
What is the SMILES notation for N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide?
The canonical SMILES for N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide is CC(C)(CCN1C(=O)C=CC1=O)CNNC(=O)C(F)(F)F.
What is the InChIKey of N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide?
The InChIKey is QGPPEGZOPWBJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-11(2,7-16-17-10(21)12(13,14)15)5-6-18-8(19)3-4-9(18)20/h3-4,16H,5-7H2,1-2H3,(H,17,21).
What are the key properties of N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide?
N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide has a molecular weight of 307.27 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutyl]-2,2,2-trifluoroacetohydrazide is sourced from PubChem (CID 138691851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).