N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide

C11H13FN2O3 — CID 23652841

IUPACN-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(=O)C(NCCF)=C(C)C1=O
InChIInChI=1S/C11H13FN2O3/c1-6-10(13-4-3-12)9(16)5-8(11(6)17)14-7(2)15/h5,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyCKDYPQBSYOGWCO-UHFFFAOYSA-N
MW240.23 g/mol
LogP-0.01
Rot. Bonds4

About N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide

N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide (PubChem CID 23652841) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
PubChem CID23652841
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC NameN-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC(=O)C(NCCF)=C(C)C1=O
InChIInChI=1S/C11H13FN2O3/c1-6-10(13-4-3-12)9(16)5-8(11(6)17)14-7(2)15/h5,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyCKDYPQBSYOGWCO-UHFFFAOYSA-N
XLogP-0.01
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
The IUPAC name of N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide (CID 23652841) is N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
The canonical SMILES for N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide is CC(=O)NC1=CC(=O)C(NCCF)=C(C)C1=O.
What is the InChIKey of N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
The InChIKey is CKDYPQBSYOGWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-6-10(13-4-3-12)9(16)5-8(11(6)17)14-7(2)15/h5,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide has a molecular weight of 240.23 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoroethylamino)-5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide is sourced from PubChem (CID 23652841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).