N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide

C16H16FN3O3 — CID 175426842

IUPACN-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
SMILESCC(Nc1cccc(F)c1)C(=O)NN=Cc1c(O)cccc1O
InChIInChI=1S/C16H16FN3O3/c1-10(19-12-5-2-4-11(17)8-12)16(23)20-18-9-13-14(21)6-3-7-15(13)22/h2-10,19,21-22H,1H3,(H,20,23)
InChIKeyNLFJIGQETNCCPL-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.19
Rot. Bonds5

About N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide

N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide (PubChem CID 175426842) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide.

Molecular Properties

Compound NameN-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
PubChem CID175426842
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC NameN-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
SMILESCC(Nc1cccc(F)c1)C(=O)NN=Cc1c(O)cccc1O
InChIInChI=1S/C16H16FN3O3/c1-10(19-12-5-2-4-11(17)8-12)16(23)20-18-9-13-14(21)6-3-7-15(13)22/h2-10,19,21-22H,1H3,(H,20,23)
InChIKeyNLFJIGQETNCCPL-UHFFFAOYSA-N
XLogP2.19
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide?
The IUPAC name of N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide (CID 175426842) is N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide.
What is the SMILES notation for N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide?
The canonical SMILES for N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide is CC(Nc1cccc(F)c1)C(=O)NN=Cc1c(O)cccc1O.
What is the InChIKey of N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide?
The InChIKey is NLFJIGQETNCCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-10(19-12-5-2-4-11(17)8-12)16(23)20-18-9-13-14(21)6-3-7-15(13)22/h2-10,19,21-22H,1H3,(H,20,23).
What are the key properties of N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide?
N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide has a molecular weight of 317.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide is sourced from PubChem (CID 175426842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).