N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide

C16H13BrFN3O3 — CID 126366784

IUPACN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)cc1)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H13BrFN3O3/c17-13-6-15-14(23-9-24-15)5-10(13)7-20-21-16(22)8-19-12-3-1-11(18)2-4-12/h1-7,19H,8-9H2,(H,21,22)/b20-7-
InChIKeyROHAEWZXYLVHIU-SCDVKCJHSA-N
MW394.20 g/mol
LogP2.88
Rot. Bonds5

About N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide (PubChem CID 126366784) has the molecular formula C16H13BrFN3O3 and a molecular weight of 394.20 g/mol. Its IUPAC name is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
PubChem CID126366784
Molecular FormulaC16H13BrFN3O3
Molecular Weight394.20 g/mol
Exact Mass393.01
IUPAC NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)cc1)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H13BrFN3O3/c17-13-6-15-14(23-9-24-15)5-10(13)7-20-21-16(22)8-19-12-3-1-11(18)2-4-12/h1-7,19H,8-9H2,(H,21,22)/b20-7-
InChIKeyROHAEWZXYLVHIU-SCDVKCJHSA-N
XLogP2.88
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-[(Z)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 137022207
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
2-(4-fluoroanilino)-N-[(Z)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 137168688
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 135589177

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide (CID 126366784) is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide.
What is the SMILES notation for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The canonical SMILES for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide is O=C(CNc1ccc(F)cc1)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The InChIKey is ROHAEWZXYLVHIU-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H13BrFN3O3/c17-13-6-15-14(23-9-24-15)5-10(13)7-20-21-16(22)8-19-12-3-1-11(18)2-4-12/h1-7,19H,8-9H2,(H,21,22)/b20-7-.
What are the key properties of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide has a molecular weight of 394.20 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide is sourced from PubChem (CID 126366784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).