5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine

C16H13Br2F2NO2 — CID 172961241

IUPAC5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine
SMILESCc1cc(Br)cc(/C=N/O)c1F.Cc1cc(Br)cc(C=O)c1F
InChIInChI=1S/C8H7BrFNO.C8H6BrFO/c1-5-2-7(9)3-6(4-11-12)8(5)10;1-5-2-7(9)3-6(4-11)8(5)10/h2-4,12H,1H3;2-4H,1H3/b11-4+;
InChIKeyXJJRZUGGHDTEPC-SODSUQDMSA-N
MW449.09 g/mol
LogP5.41
Rot. Bonds2

About 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine

5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine (PubChem CID 172961241) has the molecular formula C16H13Br2F2NO2 and a molecular weight of 449.09 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine
PubChem CID172961241
Molecular FormulaC16H13Br2F2NO2
Molecular Weight449.09 g/mol
Exact Mass446.93
IUPAC Name5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine
SMILESCc1cc(Br)cc(/C=N/O)c1F.Cc1cc(Br)cc(C=O)c1F
InChIInChI=1S/C8H7BrFNO.C8H6BrFO/c1-5-2-7(9)3-6(4-11-12)8(5)10;1-5-2-7(9)3-6(4-11)8(5)10/h2-4,12H,1H3;2-4H,1H3/b11-4+;
InChIKeyXJJRZUGGHDTEPC-SODSUQDMSA-N
XLogP5.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.09
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-3-methylbenzaldehyde
CID 2757016
2-fluoro-5-iodo-3-methylbenzaldehyde
CID 164891132
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
CID 54758728
2-bromo-3-fluoro-6-methylpyridine-4-carbaldehyde
CID 118454945
N-[(2,3,4,5-tetrafluorophenyl)methylidene]hydroxylamine
CID 175024126
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418
4-bromo-2-(hydroxyiminomethyl)-6-iodophenol
CID 1494403
(NE)-N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 56776472
N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 73014313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine?
The IUPAC name of 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine (CID 172961241) is 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine?
The canonical SMILES for 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine is Cc1cc(Br)cc(/C=N/O)c1F.Cc1cc(Br)cc(C=O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine?
The InChIKey is XJJRZUGGHDTEPC-SODSUQDMSA-N. The full InChI is InChI=1S/C8H7BrFNO.C8H6BrFO/c1-5-2-7(9)3-6(4-11-12)8(5)10;1-5-2-7(9)3-6(4-11)8(5)10/h2-4,12H,1H3;2-4H,1H3/b11-4+;.
What are the key properties of 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine?
5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine has a molecular weight of 449.09 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-methylbenzaldehyde;(NE)-N-[(5-bromo-2-fluoro-3-methylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 172961241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).