6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide

C15H8BrFN2O3 — CID 146464697

IUPAC6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc3c(cc2Br)OCO3)c1F
InChIInChI=1S/C15H8BrFN2O3/c16-10-5-13-12(21-7-22-13)4-9(10)15(20)19-11-3-1-2-8(6-18)14(11)17/h1-5H,7H2,(H,19,20)
InChIKeyYQNJTQYRJVVACO-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.44
Rot. Bonds2

About 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide

6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 146464697) has the molecular formula C15H8BrFN2O3 and a molecular weight of 363.14 g/mol. Its IUPAC name is 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID146464697
Molecular FormulaC15H8BrFN2O3
Molecular Weight363.14 g/mol
Exact Mass361.97
IUPAC Name6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc3c(cc2Br)OCO3)c1F
InChIInChI=1S/C15H8BrFN2O3/c16-10-5-13-12(21-7-22-13)4-9(10)15(20)19-11-3-1-2-8(6-18)14(11)17/h1-5H,7H2,(H,19,20)
InChIKeyYQNJTQYRJVVACO-UHFFFAOYSA-N
XLogP3.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-N-(2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 146464701
6-amino-N-(2,3-difluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 103542895
N-(6-cyano-1,3-benzodioxol-5-yl)benzamide
CID 175888730
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 107596239
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
3-bromo-N-(2-bromo-4-cyanophenyl)-2-fluorobenzamide
CID 106544569
N-(3-cyano-2-fluorophenyl)-3-oxocyclobutane-1-carboxamide
CID 154871427
2-chloro-N-(2-cyanophenyl)-3-fluorobenzamide
CID 79044792
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
CID 107023196
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide (CID 146464697) is 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide is N#Cc1cccc(NC(=O)c2cc3c(cc2Br)OCO3)c1F.
What is the InChIKey of 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YQNJTQYRJVVACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN2O3/c16-10-5-13-12(21-7-22-13)4-9(10)15(20)19-11-3-1-2-8(6-18)14(11)17/h1-5H,7H2,(H,19,20).
What are the key properties of 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 363.14 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-cyano-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 146464697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).