N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine

C8H7ClFNO3 — CID 117313514

IUPACN-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
SMILESONCc1c(F)c(Cl)cc2c1OCO2
InChIInChI=1S/C8H7ClFNO3/c9-5-1-6-8(14-3-13-6)4(2-11-12)7(5)10/h1,11-12H,2-3H2
InChIKeyKUNGCVKIHLWGLQ-UHFFFAOYSA-N
MW219.60 g/mol
LogP1.69
Rot. Bonds2

About N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine

N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine (PubChem CID 117313514) has the molecular formula C8H7ClFNO3 and a molecular weight of 219.60 g/mol. Its IUPAC name is N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
PubChem CID117313514
Molecular FormulaC8H7ClFNO3
Molecular Weight219.60 g/mol
Exact Mass219.01
IUPAC NameN-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
SMILESONCc1c(F)c(Cl)cc2c1OCO2
InChIInChI=1S/C8H7ClFNO3/c9-5-1-6-8(14-3-13-6)4(2-11-12)7(5)10/h1,11-12H,2-3H2
InChIKeyKUNGCVKIHLWGLQ-UHFFFAOYSA-N
XLogP1.69
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.60
LogP ≤ 51.69
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-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117335285
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
1-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117400326
6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 117280329
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
CID 84781934
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117397549
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117331375

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
The IUPAC name of N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine (CID 117313514) is N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine is ONCc1c(F)c(Cl)cc2c1OCO2.
What is the InChIKey of N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
The InChIKey is KUNGCVKIHLWGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO3/c9-5-1-6-8(14-3-13-6)4(2-11-12)7(5)10/h1,11-12H,2-3H2.
What are the key properties of N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine?
N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine has a molecular weight of 219.60 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine is sourced from PubChem (CID 117313514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).