2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde

C11H8F3NO2S — CID 174915889

IUPAC2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1SC(F)(F)F
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)18-15-5-7-3-1-2-4-8(7)10(15)9(17)6-16/h1-4,6,10H,5H2
InChIKeyCXEYZQCEKLYNQH-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.48
Rot. Bonds3

About 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde

2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde (PubChem CID 174915889) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
PubChem CID174915889
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1SC(F)(F)F
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)18-15-5-7-3-1-2-4-8(7)10(15)9(17)6-16/h1-4,6,10H,5H2
InChIKeyCXEYZQCEKLYNQH-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174501948
1-Fluoro-2,3-dihydroisoindole-1-carbaldehyde
CID 174516066
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667
2-Benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526692
2-[[4-(Trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526727
2-[(4-Fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539900
2-Oxo-2-(1,2,3,3-tetrafluoroisoindol-1-yl)acetaldehyde
CID 174615814
2-[2-(4,4-Difluorobutyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174704878
5-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174710298
2-Oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174718140
2-[2-[3-(4-Fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174738752
2-[2-[[2-(4-Fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174773049

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde (CID 174915889) is 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde is O=CC(=O)C1c2ccccc2CN1SC(F)(F)F.
What is the InChIKey of 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
The InChIKey is CXEYZQCEKLYNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)18-15-5-7-3-1-2-4-8(7)10(15)9(17)6-16/h1-4,6,10H,5H2.
What are the key properties of 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde has a molecular weight of 275.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(trifluoromethylsulfanyl)-1,3-dihydroisoindol-1-yl]acetaldehyde is sourced from PubChem (CID 174915889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).