2-amino-4-bromo-3-fluorobenzaldehyde

C7H5BrFNO — CID 125451958

IUPAC2-amino-4-bromo-3-fluorobenzaldehyde
SMILESNc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C7H5BrFNO/c8-5-2-1-4(3-11)7(10)6(5)9/h1-3H,10H2
InChIKeyIEWQADGVLASNGW-UHFFFAOYSA-N
MW218.02 g/mol
LogP1.98
Rot. Bonds1

About 2-amino-4-bromo-3-fluorobenzaldehyde

2-amino-4-bromo-3-fluorobenzaldehyde (PubChem CID 125451958) has the molecular formula C7H5BrFNO and a molecular weight of 218.02 g/mol. Its IUPAC name is 2-amino-4-bromo-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-amino-4-bromo-3-fluorobenzaldehyde
PubChem CID125451958
Molecular FormulaC7H5BrFNO
Molecular Weight218.02 g/mol
Exact Mass216.95
IUPAC Name2-amino-4-bromo-3-fluorobenzaldehyde
SMILESNc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C7H5BrFNO/c8-5-2-1-4(3-11)7(10)6(5)9/h1-3H,10H2
InChIKeyIEWQADGVLASNGW-UHFFFAOYSA-N
XLogP1.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 51.98
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 2-amino-4-bromo-3-fluorobenzaldehyde?
The IUPAC name of 2-amino-4-bromo-3-fluorobenzaldehyde (CID 125451958) is 2-amino-4-bromo-3-fluorobenzaldehyde.
What is the SMILES notation for 2-amino-4-bromo-3-fluorobenzaldehyde?
The canonical SMILES for 2-amino-4-bromo-3-fluorobenzaldehyde is Nc1c(C=O)ccc(Br)c1F.
What is the InChIKey of 2-amino-4-bromo-3-fluorobenzaldehyde?
The InChIKey is IEWQADGVLASNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO/c8-5-2-1-4(3-11)7(10)6(5)9/h1-3H,10H2.
What are the key properties of 2-amino-4-bromo-3-fluorobenzaldehyde?
2-amino-4-bromo-3-fluorobenzaldehyde has a molecular weight of 218.02 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-3-fluorobenzaldehyde is sourced from PubChem (CID 125451958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).