3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

C10H4ClF3OS — CID 88879331

IUPAC3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cccc(C(F)(F)F)c2c1Cl
InChIInChI=1S/C10H4ClF3OS/c11-9-7(4-15)16-6-3-1-2-5(8(6)9)10(12,13)14/h1-4H
InChIKeyDAVZYLNIFLWJMA-UHFFFAOYSA-N
MW264.66 g/mol
LogP4.39
Rot. Bonds1

About 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 88879331) has the molecular formula C10H4ClF3OS and a molecular weight of 264.66 g/mol. Its IUPAC name is 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID88879331
Molecular FormulaC10H4ClF3OS
Molecular Weight264.66 g/mol
Exact Mass263.96
IUPAC Name3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cccc(C(F)(F)F)c2c1Cl
InChIInChI=1S/C10H4ClF3OS/c11-9-7(4-15)16-6-3-1-2-5(8(6)9)10(12,13)14/h1-4H
InChIKeyDAVZYLNIFLWJMA-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(trifluoromethyl)-1-benzothiophene-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 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde (CID 88879331) is 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cccc(C(F)(F)F)c2c1Cl.
What is the InChIKey of 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is DAVZYLNIFLWJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3OS/c11-9-7(4-15)16-6-3-1-2-5(8(6)9)10(12,13)14/h1-4H.
What are the key properties of 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 264.66 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 88879331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).