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

C8H7BrFNO — CID 14621075

IUPAC4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(F)c(Br)c1N
InChIInChI=1S/C8H7BrFNO/c1-4-2-5(3-12)7(10)6(9)8(4)11/h2-3H,11H2,1H3
InChIKeyQQXUWLPUVBBXLM-UHFFFAOYSA-N
MW232.05 g/mol
LogP2.29
Rot. Bonds1

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

4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde (PubChem CID 14621075) has the molecular formula C8H7BrFNO and a molecular weight of 232.05 g/mol. Its IUPAC name is 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde.

Molecular Properties

Compound Name4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde
PubChem CID14621075
Molecular FormulaC8H7BrFNO
Molecular Weight232.05 g/mol
Exact Mass230.97
IUPAC Name4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(F)c(Br)c1N
InChIInChI=1S/C8H7BrFNO/c1-4-2-5(3-12)7(10)6(9)8(4)11/h2-3H,11H2,1H3
InChIKeyQQXUWLPUVBBXLM-UHFFFAOYSA-N
XLogP2.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde?
The IUPAC name of 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde (CID 14621075) is 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde.
What is the SMILES notation for 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde?
The canonical SMILES for 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde is Cc1cc(C=O)c(F)c(Br)c1N.
What is the InChIKey of 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde?
The InChIKey is QQXUWLPUVBBXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO/c1-4-2-5(3-12)7(10)6(9)8(4)11/h2-3H,11H2,1H3.
What are the key properties of 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde?
4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde has a molecular weight of 232.05 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-2-fluoro-5-methylbenzaldehyde is sourced from PubChem (CID 14621075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).