N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide

C15H11BrFNO3 — CID 103274651

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(F)c(Br)cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrFNO3/c1-8-4-11(17)10(16)6-12(8)18-15(19)9-2-3-13-14(5-9)21-7-20-13/h2-6H,7H2,1H3,(H,18,19)
InChIKeyZBYDIYBRPAMWHR-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.88
Rot. Bonds2

About N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide

N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103274651) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103274651
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(F)c(Br)cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrFNO3/c1-8-4-11(17)10(16)6-12(8)18-15(19)9-2-3-13-14(5-9)21-7-20-13/h2-6H,7H2,1H3,(H,18,19)
InChIKeyZBYDIYBRPAMWHR-UHFFFAOYSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzamide
CID 107592498
N-(5-bromo-4-fluoro-2-methylphenyl)-3-methoxy-4-methylbenzamide
CID 103274645
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16771364
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
3-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-5-fluorobenzamide
CID 107592505
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 39185578
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
4-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-3-hydroxybenzamide
CID 102739332
N-(5-bromo-4-fluoro-2-methylphenyl)furan-2-carboxamide
CID 103274678

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide (CID 103274651) is N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1cc(F)c(Br)cc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZBYDIYBRPAMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c1-8-4-11(17)10(16)6-12(8)18-15(19)9-2-3-13-14(5-9)21-7-20-13/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 352.16 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103274651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).