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

C14H10BrFN2O3 — CID 107596239

IUPAC6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1c(F)cccc1Br)OCO2
InChIInChI=1S/C14H10BrFN2O3/c15-8-2-1-3-9(16)13(8)18-14(19)7-4-11-12(5-10(7)17)21-6-20-11/h1-5H,6,17H2,(H,18,19)
InChIKeyDSXINJWJNOWZQT-UHFFFAOYSA-N
MW353.15 g/mol
LogP3.15
Rot. Bonds2

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

6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 107596239) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID107596239
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1c(F)cccc1Br)OCO2
InChIInChI=1S/C14H10BrFN2O3/c15-8-2-1-3-9(16)13(8)18-14(19)7-4-11-12(5-10(7)17)21-6-20-11/h1-5H,6,17H2,(H,18,19)
InChIKeyDSXINJWJNOWZQT-UHFFFAOYSA-N
XLogP3.15
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-bromo-6-fluorophenyl)-5-fluorobenzamide
CID 107596162
6-amino-N-(2,3-difluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 103542895
3-amino-2-bromo-N-(2-bromo-6-fluorophenyl)benzamide
CID 107596264
N-(2-bromo-6-fluorophenyl)-2-fluoro-4-hydroxybenzamide
CID 107676888
N-(2-bromo-6-fluorophenyl)-2,3-difluorobenzamide
CID 103741269
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
3-amino-N-(2-bromo-6-fluorophenyl)thiophene-2-carboxamide
CID 107596209
3,5-diamino-N-(2-bromo-6-fluorophenyl)benzamide
CID 107596194
2-bromo-N-(2-bromo-6-fluorophenyl)-4-chlorobenzamide
CID 103765558
3-amino-N-(2-bromo-6-fluorophenyl)-4-chlorobenzamide
CID 107596191
3-amino-N-(2-bromo-6-fluorophenyl)-4-(dimethylamino)benzamide
CID 107596229
N-(2-amino-6-fluorophenyl)-2-bromo-4-chlorobenzamide
CID 107986345

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide (CID 107596239) is 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)Nc1c(F)cccc1Br)OCO2.
What is the InChIKey of 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is DSXINJWJNOWZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c15-8-2-1-3-9(16)13(8)18-14(19)7-4-11-12(5-10(7)17)21-6-20-11/h1-5H,6,17H2,(H,18,19).
What are the key properties of 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.15 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 107596239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).