2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone

C9H7BrFNO3 — CID 117441527

IUPAC2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
SMILESNCC(=O)c1c(F)cc2c(c1Br)OCO2
InChIInChI=1S/C9H7BrFNO3/c10-8-7(5(13)2-12)4(11)1-6-9(8)15-3-14-6/h1H,2-3,12H2
InChIKeyPOVIAFJGGWWUKG-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.46
Rot. Bonds2

About 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone

2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone (PubChem CID 117441527) has the molecular formula C9H7BrFNO3 and a molecular weight of 276.06 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
PubChem CID117441527
Molecular FormulaC9H7BrFNO3
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Name2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
SMILESNCC(=O)c1c(F)cc2c(c1Br)OCO2
InChIInChI=1S/C9H7BrFNO3/c10-8-7(5(13)2-12)4(11)1-6-9(8)15-3-14-6/h1H,2-3,12H2
InChIKeyPOVIAFJGGWWUKG-UHFFFAOYSA-N
XLogP1.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
2-amino-1-(2-bromo-3,6-difluorophenyl)ethanone;hydrochloride
CID 122361145
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 117441638
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone (CID 117441527) is 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone is NCC(=O)c1c(F)cc2c(c1Br)OCO2.
What is the InChIKey of 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is POVIAFJGGWWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO3/c10-8-7(5(13)2-12)4(11)1-6-9(8)15-3-14-6/h1H,2-3,12H2.
What are the key properties of 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone?
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 276.06 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 117441527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).