5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

C12H6BrF3OS — CID 60792719

IUPAC5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C12H6BrF3OS/c13-7-1-3-9(10(5-7)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
InChIKeyDXKPVPVEGJQXIQ-UHFFFAOYSA-N
MW335.14 g/mol
LogP5.01
Rot. Bonds2

About 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde (PubChem CID 60792719) has the molecular formula C12H6BrF3OS and a molecular weight of 335.14 g/mol. Its IUPAC name is 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
PubChem CID60792719
Molecular FormulaC12H6BrF3OS
Molecular Weight335.14 g/mol
Exact Mass333.93
IUPAC Name5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C12H6BrF3OS/c13-7-1-3-9(10(5-7)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
InChIKeyDXKPVPVEGJQXIQ-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.14
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-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-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde (CID 60792719) is 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)s1.
What is the InChIKey of 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde?
The InChIKey is DXKPVPVEGJQXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3OS/c13-7-1-3-9(10(5-7)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H.
What are the key properties of 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde?
5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde has a molecular weight of 335.14 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 60792719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).