4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde

C14H8BrF3OS — CID 18630806

IUPAC4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(Sc2ccccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF3OS/c15-11-3-1-2-4-13(11)20-12-6-5-9(8-19)7-10(12)14(16,17)18/h1-8H
InChIKeyPEIZECJCCRGTRI-UHFFFAOYSA-N
MW361.18 g/mol
LogP5.43
Rot. Bonds3

About 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde

4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde (PubChem CID 18630806) has the molecular formula C14H8BrF3OS and a molecular weight of 361.18 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde
PubChem CID18630806
Molecular FormulaC14H8BrF3OS
Molecular Weight361.18 g/mol
Exact Mass359.94
IUPAC Name4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(Sc2ccccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF3OS/c15-11-3-1-2-4-13(11)20-12-6-5-9(8-19)7-10(12)14(16,17)18/h1-8H
InChIKeyPEIZECJCCRGTRI-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.18
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)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-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde (CID 18630806) is 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(Sc2ccccc2Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde?
The InChIKey is PEIZECJCCRGTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3OS/c15-11-3-1-2-4-13(11)20-12-6-5-9(8-19)7-10(12)14(16,17)18/h1-8H.
What are the key properties of 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde?
4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde has a molecular weight of 361.18 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 18630806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).