N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine

C9H11BrF2N2O — CID 174365983

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine
SMILESCNOC(F)NCc1ccc(Br)cc1F
InChIInChI=1S/C9H11BrF2N2O/c1-13-15-9(12)14-5-6-2-3-7(10)4-8(6)11/h2-4,9,13-14H,5H2,1H3
InChIKeyMEPGDNANXMQIJK-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.08
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine

N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine (PubChem CID 174365983) has the molecular formula C9H11BrF2N2O and a molecular weight of 281.10 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine
PubChem CID174365983
Molecular FormulaC9H11BrF2N2O
Molecular Weight281.10 g/mol
Exact Mass280.00
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine
SMILESCNOC(F)NCc1ccc(Br)cc1F
InChIInChI=1S/C9H11BrF2N2O/c1-13-15-9(12)14-5-6-2-3-7(10)4-8(6)11/h2-4,9,13-14H,5H2,1H3
InChIKeyMEPGDNANXMQIJK-UHFFFAOYSA-N
XLogP2.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine (CID 174365983) is N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine is CNOC(F)NCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine?
The InChIKey is MEPGDNANXMQIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O/c1-13-15-9(12)14-5-6-2-3-7(10)4-8(6)11/h2-4,9,13-14H,5H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine has a molecular weight of 281.10 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-fluoro-1-(methylaminooxy)methanamine is sourced from PubChem (CID 174365983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).