2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde

C8H7BrFNO2 — CID 164904191

IUPAC2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(N)c(F)c1Br
InChIInChI=1S/C8H7BrFNO2/c1-13-5-2-4(3-12)8(11)7(10)6(5)9/h2-3H,11H2,1H3
InChIKeyLQSGYPPDKUAVKK-UHFFFAOYSA-N
MW248.05 g/mol
LogP1.99
Rot. Bonds2

About 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde

2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde (PubChem CID 164904191) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde
PubChem CID164904191
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Name2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(N)c(F)c1Br
InChIInChI=1S/C8H7BrFNO2/c1-13-5-2-4(3-12)8(11)7(10)6(5)9/h2-3H,11H2,1H3
InChIKeyLQSGYPPDKUAVKK-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-bromo-3-methoxybenzaldehyde
CID 15380445
3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde
CID 84706801
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
3-fluoro-2,4,5-trimethoxybenzaldehyde
CID 117275489
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
2-bromo-3,6-difluoro-4-methoxyaniline
CID 106701642
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
CID 117447245
2,4-difluoro-5-methoxy-3-trimethylsilylbenzaldehyde
CID 14114204
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
4-bromo-2-fluoro-5-hydroxybenzaldehyde;4-bromo-2-fluoro-5-methoxybenzaldehyde
CID 160822889
4-fluoro-2-iodo-5-methoxybenzaldehyde
CID 171016936

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde?
The IUPAC name of 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde (CID 164904191) is 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde.
What is the SMILES notation for 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde?
The canonical SMILES for 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde is COc1cc(C=O)c(N)c(F)c1Br.
What is the InChIKey of 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde?
The InChIKey is LQSGYPPDKUAVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-13-5-2-4(3-12)8(11)7(10)6(5)9/h2-3H,11H2,1H3.
What are the key properties of 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde?
2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde has a molecular weight of 248.05 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde is sourced from PubChem (CID 164904191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).