N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide

C15H10BrFN2O3 — CID 6895135

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide
SMILESO=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccc(F)c1
InChIInChI=1S/C15H10BrFN2O3/c16-12-6-14-13(21-8-22-14)5-10(12)7-18-19-15(20)9-2-1-3-11(17)4-9/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyKXUCMDPQGBPZLR-CNHKJKLMSA-N
MW365.16 g/mol
LogP3.08
Rot. Bonds3

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide (PubChem CID 6895135) has the molecular formula C15H10BrFN2O3 and a molecular weight of 365.16 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide
PubChem CID6895135
Molecular FormulaC15H10BrFN2O3
Molecular Weight365.16 g/mol
Exact Mass363.99
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide
SMILESO=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccc(F)c1
InChIInChI=1S/C15H10BrFN2O3/c16-12-6-14-13(21-8-22-14)5-10(12)7-18-19-15(20)9-2-1-3-11(17)4-9/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyKXUCMDPQGBPZLR-CNHKJKLMSA-N
XLogP3.08
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
N-[(Z)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 5799507
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698
3-bromo-N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]benzohydrazide
CID 6872756
N-(2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)-2-oxoethyl)-3-bromobenzamide
CID 6870705
Benzylidenehydrazine derivative, 10
CID 42618296
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-5-methyl-2-thiophenecarbohydrazide
CID 5431586
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylpropanamide
CID 5785608
N'-(5-bromo-2-hydroxy-3-methylbenzylidene)-1,3-benzodioxole-5-carbohydrazide
CID 135426212
N'-[3-(1,3-benzodioxol-5-yl)-2-propen-1-ylidene]-4-fluorobenzohydrazide
CID 5342602
N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-2-bromobenzamide
CID 9652844
Benzoic acid, piperonylidenehydrazide
CID 220476

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide (CID 6895135) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide is O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccc(F)c1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide?
The InChIKey is KXUCMDPQGBPZLR-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10BrFN2O3/c16-12-6-14-13(21-8-22-14)5-10(12)7-18-19-15(20)9-2-1-3-11(17)4-9/h1-7H,8H2,(H,19,20)/b18-7+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide has a molecular weight of 365.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 6895135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).