2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde

C16H9F3OS — CID 58526533

IUPAC2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1c(-c2cccc(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C16H9F3OS/c17-16(18,19)11-5-3-4-10(8-11)15-13(9-20)12-6-1-2-7-14(12)21-15/h1-9H
InChIKeyAHBJDHMZNJLSGD-UHFFFAOYSA-N
MW306.31 g/mol
LogP5.40
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde

2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde (PubChem CID 58526533) has the molecular formula C16H9F3OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde
PubChem CID58526533
Molecular FormulaC16H9F3OS
Molecular Weight306.31 g/mol
Exact Mass306.03
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1c(-c2cccc(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C16H9F3OS/c17-16(18,19)11-5-3-4-10(8-11)15-13(9-20)12-6-1-2-7-14(12)21-15/h1-9H
InChIKeyAHBJDHMZNJLSGD-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.31
LogP ≤ 55.40
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 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde (CID 58526533) is 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde is O=Cc1c(-c2cccc(C(F)(F)F)c2)sc2ccccc12.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde?
The InChIKey is AHBJDHMZNJLSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3OS/c17-16(18,19)11-5-3-4-10(8-11)15-13(9-20)12-6-1-2-7-14(12)21-15/h1-9H.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde?
2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde has a molecular weight of 306.31 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 58526533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).