4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine

C9H7BrF3NO2 — CID 175425796

IUPAC4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine
SMILESCC=NO.O=Cc1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C7H2BrF3O.C2H5NO/c8-4-1-5(9)3(2-12)6(10)7(4)11;1-2-3-4/h1-2H;2,4H,1H3
InChIKeyZQSCMJRQFOVKDT-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.15
Rot. Bonds1

About 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine

4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine (PubChem CID 175425796) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine.

Molecular Properties

Compound Name4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine
PubChem CID175425796
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine
SMILESCC=NO.O=Cc1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C7H2BrF3O.C2H5NO/c8-4-1-5(9)3(2-12)6(10)7(4)11;1-2-3-4/h1-2H;2,4H,1H3
InChIKeyZQSCMJRQFOVKDT-UHFFFAOYSA-N
XLogP3.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-5,6-difluorobenzaldehyde
CID 51000178
5-bromo-3,4-difluoro-2-hydroxybenzaldehyde
CID 53485944
2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
CID 168592496
4-bromo-2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676941
(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid
CID 155293780
3,5-dibromo-4-fluoro-2-hydroxybenzaldehyde
CID 7172126
2,3,5,6-tetrafluoroterephthalaldehyde
CID 10420501
1-bromo-2,5-difluoro-4-methylbenzene;2,5-difluoro-4-methylbenzaldehyde
CID 160964271
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
N-(4-bromo-2-fluoro-3-formylphenyl)acetamide
CID 88931176
5-bromo-3-ethyl-2,4-difluorobenzaldehyde
CID 138676739
2-amino-5-bromo-4-fluorobenzaldehyde;methanol
CID 164870207

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine?
The IUPAC name of 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine (CID 175425796) is 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine.
What is the SMILES notation for 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine?
The canonical SMILES for 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine is CC=NO.O=Cc1c(F)cc(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine?
The InChIKey is ZQSCMJRQFOVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3O.C2H5NO/c8-4-1-5(9)3(2-12)6(10)7(4)11;1-2-3-4/h1-2H;2,4H,1H3.
What are the key properties of 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine?
4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine has a molecular weight of 298.06 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine is sourced from PubChem (CID 175425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).