N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide

C12H9F4NO4 — CID 138480237

IUPACN-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide
SMILESO=CCC(NC=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H9F4NO4/c13-6-3-7(14)11(16)12(10(6)15)21-4-9(20)8(1-2-18)17-5-19/h2-3,5,8H,1,4H2,(H,17,19)
InChIKeyHDTUPLFZNCVGGT-UHFFFAOYSA-N
MW307.20 g/mol
LogP0.89
Rot. Bonds8

About N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide

N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide (PubChem CID 138480237) has the molecular formula C12H9F4NO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide.

Molecular Properties

Compound NameN-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide
PubChem CID138480237
Molecular FormulaC12H9F4NO4
Molecular Weight307.20 g/mol
Exact Mass307.05
IUPAC NameN-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide
SMILESO=CCC(NC=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H9F4NO4/c13-6-3-7(14)11(16)12(10(6)15)21-4-9(20)8(1-2-18)17-5-19/h2-3,5,8H,1,4H2,(H,17,19)
InChIKeyHDTUPLFZNCVGGT-UHFFFAOYSA-N
XLogP0.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide?
The IUPAC name of N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide (CID 138480237) is N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide.
What is the SMILES notation for N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide?
The canonical SMILES for N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide is O=CCC(NC=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide?
The InChIKey is HDTUPLFZNCVGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO4/c13-6-3-7(14)11(16)12(10(6)15)21-4-9(20)8(1-2-18)17-5-19/h2-3,5,8H,1,4H2,(H,17,19).
What are the key properties of N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide?
N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide has a molecular weight of 307.20 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide is sourced from PubChem (CID 138480237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).