2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide

C14H20FN3O6 — CID 3786859

IUPAC2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
SMILESO=C(CNc1ccc(F)cc1)NN=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H20FN3O6/c15-8-1-3-9(4-2-8)16-6-12(22)18-17-5-10(20)13(23)14(24)11(21)7-19/h1-5,10-11,13-14,16,19-21,23-24H,6-7H2,(H,18,22)
InChIKeyVAVKCVWEUFKQQW-UHFFFAOYSA-N
MW345.33 g/mol
LogP-2.22
Rot. Bonds9

About 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide

2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide (PubChem CID 3786859) has the molecular formula C14H20FN3O6 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
PubChem CID3786859
Molecular FormulaC14H20FN3O6
Molecular Weight345.33 g/mol
Exact Mass345.13
IUPAC Name2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide
SMILESO=C(CNc1ccc(F)cc1)NN=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H20FN3O6/c15-8-1-3-9(4-2-8)16-6-12(22)18-17-5-10(20)13(23)14(24)11(21)7-19/h1-5,10-11,13-14,16,19-21,23-24H,6-7H2,(H,18,22)
InChIKeyVAVKCVWEUFKQQW-UHFFFAOYSA-N
XLogP-2.22
TPSA154.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.33
LogP ≤ 5-2.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide?
The IUPAC name of 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide (CID 3786859) is 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide is O=C(CNc1ccc(F)cc1)NN=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide?
The InChIKey is VAVKCVWEUFKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O6/c15-8-1-3-9(4-2-8)16-6-12(22)18-17-5-10(20)13(23)14(24)11(21)7-19/h1-5,10-11,13-14,16,19-21,23-24H,6-7H2,(H,18,22).
What are the key properties of 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide?
2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide has a molecular weight of 345.33 g/mol, XLogP of -2.22, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-(2,3,4,5,6-pentahydroxyhexylideneamino)acetamide is sourced from PubChem (CID 3786859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).