5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde

C17H13BrFNO2 — CID 144681498

IUPAC5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde
SMILESCNc1cc2oc(-c3ccc(F)cc3C)c(C=O)c2cc1Br
InChIInChI=1S/C17H13BrFNO2/c1-9-5-10(19)3-4-11(9)17-13(8-21)12-6-14(18)15(20-2)7-16(12)22-17/h3-8,20H,1-2H3
InChIKeyRSNCKFVTLXHCEV-UHFFFAOYSA-N
MW362.20 g/mol
LogP5.16
Rot. Bonds3

About 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde

5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde (PubChem CID 144681498) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde
PubChem CID144681498
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde
SMILESCNc1cc2oc(-c3ccc(F)cc3C)c(C=O)c2cc1Br
InChIInChI=1S/C17H13BrFNO2/c1-9-5-10(19)3-4-11(9)17-13(8-21)12-6-14(18)15(20-2)7-16(12)22-17/h3-8,20H,1-2H3
InChIKeyRSNCKFVTLXHCEV-UHFFFAOYSA-N
XLogP5.16
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.20
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde?
The IUPAC name of 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde (CID 144681498) is 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde is CNc1cc2oc(-c3ccc(F)cc3C)c(C=O)c2cc1Br.
What is the InChIKey of 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde?
The InChIKey is RSNCKFVTLXHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-9-5-10(19)3-4-11(9)17-13(8-21)12-6-14(18)15(20-2)7-16(12)22-17/h3-8,20H,1-2H3.
What are the key properties of 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde?
5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde has a molecular weight of 362.20 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluoro-2-methylphenyl)-6-(methylamino)-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 144681498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).