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

C16H13ClFN3O3 — CID 905701

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)cc1)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H13ClFN3O3/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)
InChIKeyRDWKRIWHLPGSEB-UHFFFAOYSA-N
MW349.75 g/mol
LogP2.77
Rot. Bonds5

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

N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide (PubChem CID 905701) has the molecular formula C16H13ClFN3O3 and a molecular weight of 349.75 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
PubChem CID905701
Molecular FormulaC16H13ClFN3O3
Molecular Weight349.75 g/mol
Exact Mass349.06
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)cc1)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H13ClFN3O3/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)
InChIKeyRDWKRIWHLPGSEB-UHFFFAOYSA-N
XLogP2.77
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.77
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-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4589689
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
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide (CID 905701) is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide is O=C(CNc1ccc(F)cc1)NN=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The InChIKey is RDWKRIWHLPGSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3/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).
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide?
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide has a molecular weight of 349.75 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide is sourced from PubChem (CID 905701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).