3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde

C10H9F3OS — CID 82389818

IUPAC3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde
SMILESO=Cc1sc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C10H9F3OS/c11-10(12,13)9-7-4-2-1-3-6(7)8(5-14)15-9/h5H,1-4H2
InChIKeyJMNIXVZSTNQUNG-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.46
Rot. Bonds1

About 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde

3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde (PubChem CID 82389818) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde
PubChem CID82389818
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde
SMILESO=Cc1sc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C10H9F3OS/c11-10(12,13)9-7-4-2-1-3-6(7)8(5-14)15-9/h5H,1-4H2
InChIKeyJMNIXVZSTNQUNG-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde?
The IUPAC name of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde (CID 82389818) is 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde?
The canonical SMILES for 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde is O=Cc1sc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde?
The InChIKey is JMNIXVZSTNQUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c11-10(12,13)9-7-4-2-1-3-6(7)8(5-14)15-9/h5H,1-4H2.
What are the key properties of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde?
3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde has a molecular weight of 234.24 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbaldehyde is sourced from PubChem (CID 82389818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).