N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine

C8H7BrFNO3 — CID 117414277

IUPACN-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
SMILESONCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C8H7BrFNO3/c9-6-7(10)4(2-11-12)1-5-8(6)14-3-13-5/h1,11-12H,2-3H2
InChIKeyXDXJFOASCASASJ-UHFFFAOYSA-N
MW264.05 g/mol
LogP1.80
Rot. Bonds2

About N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine

N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine (PubChem CID 117414277) has the molecular formula C8H7BrFNO3 and a molecular weight of 264.05 g/mol. Its IUPAC name is N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
PubChem CID117414277
Molecular FormulaC8H7BrFNO3
Molecular Weight264.05 g/mol
Exact Mass262.96
IUPAC NameN-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
SMILESONCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C8H7BrFNO3/c9-6-7(10)4(2-11-12)1-5-8(6)14-3-13-5/h1,11-12H,2-3H2
InChIKeyXDXJFOASCASASJ-UHFFFAOYSA-N
XLogP1.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.05
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117403820
1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117466681
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117313514
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117464987
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
N-[(4-bromo-2,3,5-trifluorophenyl)methyl]hydroxylamine
CID 117111115
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
The IUPAC name of N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine (CID 117414277) is N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine is ONCc1cc2c(c(Br)c1F)OCO2.
What is the InChIKey of N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
The InChIKey is XDXJFOASCASASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO3/c9-6-7(10)4(2-11-12)1-5-8(6)14-3-13-5/h1,11-12H,2-3H2.
What are the key properties of N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine has a molecular weight of 264.05 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine is sourced from PubChem (CID 117414277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).