4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde

C13H7BrF3NOS — CID 63803366

IUPAC4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
SMILESO=Cc1ccc(Br)cc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H7BrF3NOS/c14-10-3-1-8(7-19)11(5-10)20-12-4-2-9(6-18-12)13(15,16)17/h1-7H
InChIKeyOWYOMJZRHWJCBE-UHFFFAOYSA-N
MW362.17 g/mol
LogP4.83
Rot. Bonds3

About 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde

4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde (PubChem CID 63803366) has the molecular formula C13H7BrF3NOS and a molecular weight of 362.17 g/mol. Its IUPAC name is 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
PubChem CID63803366
Molecular FormulaC13H7BrF3NOS
Molecular Weight362.17 g/mol
Exact Mass360.94
IUPAC Name4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
SMILESO=Cc1ccc(Br)cc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H7BrF3NOS/c14-10-3-1-8(7-19)11(5-10)20-12-4-2-9(6-18-12)13(15,16)17/h1-7H
InChIKeyOWYOMJZRHWJCBE-UHFFFAOYSA-N
XLogP4.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde 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-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde?
The IUPAC name of 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde (CID 63803366) is 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde?
The canonical SMILES for 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde is O=Cc1ccc(Br)cc1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde?
The InChIKey is OWYOMJZRHWJCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NOS/c14-10-3-1-8(7-19)11(5-10)20-12-4-2-9(6-18-12)13(15,16)17/h1-7H.
What are the key properties of 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde?
4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde has a molecular weight of 362.17 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde is sourced from PubChem (CID 63803366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).