4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine

C23H13BrF3N3O — CID 147295541

IUPAC4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
SMILESFC(F)(F)c1cnc(N=C2Nc3cccc4cc(Br)cc2c34)c(Oc2ccccc2)c1
InChIInChI=1S/C23H13BrF3N3O/c24-15-9-13-5-4-8-18-20(13)17(11-15)21(29-18)30-22-19(31-16-6-2-1-3-7-16)10-14(12-28-22)23(25,26)27/h1-12H,(H,28,29,30)
InChIKeyCVAYVSJGYQSHKU-UHFFFAOYSA-N
MW484.28 g/mol
LogP7.31
Rot. Bonds3

About 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine

4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine (PubChem CID 147295541) has the molecular formula C23H13BrF3N3O and a molecular weight of 484.28 g/mol. Its IUPAC name is 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine.

Molecular Properties

Compound Name4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
PubChem CID147295541
Molecular FormulaC23H13BrF3N3O
Molecular Weight484.28 g/mol
Exact Mass483.02
IUPAC Name4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
SMILESFC(F)(F)c1cnc(N=C2Nc3cccc4cc(Br)cc2c34)c(Oc2ccccc2)c1
InChIInChI=1S/C23H13BrF3N3O/c24-15-9-13-5-4-8-18-20(13)17(11-15)21(29-18)30-22-19(31-16-6-2-1-3-7-16)10-14(12-28-22)23(25,26)27/h1-12H,(H,28,29,30)
InChIKeyCVAYVSJGYQSHKU-UHFFFAOYSA-N
XLogP7.31
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.28
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine 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 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
The IUPAC name of 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine (CID 147295541) is 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine.
What is the SMILES notation for 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
The canonical SMILES for 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine is FC(F)(F)c1cnc(N=C2Nc3cccc4cc(Br)cc2c34)c(Oc2ccccc2)c1.
What is the InChIKey of 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
The InChIKey is CVAYVSJGYQSHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrF3N3O/c24-15-9-13-5-4-8-18-20(13)17(11-15)21(29-18)30-22-19(31-16-6-2-1-3-7-16)10-14(12-28-22)23(25,26)27/h1-12H,(H,28,29,30).
What are the key properties of 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine has a molecular weight of 484.28 g/mol, XLogP of 7.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine is sourced from PubChem (CID 147295541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).