6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine

C7H3BrClF2NO2 — CID 118143193

IUPAC6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESNc1cc2c(c(Cl)c1Br)OC(F)(F)O2
InChIInChI=1S/C7H3BrClF2NO2/c8-4-2(12)1-3-6(5(4)9)14-7(10,11)13-3/h1H,12H2
InChIKeyBXILDYPMLHIJDK-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.01
Rot. Bonds

About 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine

6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 118143193) has the molecular formula C7H3BrClF2NO2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID118143193
Molecular FormulaC7H3BrClF2NO2
Molecular Weight286.46 g/mol
Exact Mass284.90
IUPAC Name6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESNc1cc2c(c(Cl)c1Br)OC(F)(F)O2
InChIInChI=1S/C7H3BrClF2NO2/c8-4-2(12)1-3-6(5(4)9)14-7(10,11)13-3/h1H,12H2
InChIKeyBXILDYPMLHIJDK-UHFFFAOYSA-N
XLogP3.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine (CID 118143193) is 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine is Nc1cc2c(c(Cl)c1Br)OC(F)(F)O2.
What is the InChIKey of 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is BXILDYPMLHIJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClF2NO2/c8-4-2(12)1-3-6(5(4)9)14-7(10,11)13-3/h1H,12H2.
What are the key properties of 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine?
6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 286.46 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 118143193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).