2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde

C20H16F3NO2 — CID 174718140

IUPAC2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc(C=CC(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)10-9-14-5-7-15(8-6-14)11-24-12-16-3-1-2-4-17(16)19(24)18(26)13-25/h1-10,13,19H,11-12H2
InChIKeyKTWLQJIILTZUCC-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.09
Rot. Bonds5

About 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde

2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde (PubChem CID 174718140) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
PubChem CID174718140
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc(C=CC(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)10-9-14-5-7-15(8-6-14)11-24-12-16-3-1-2-4-17(16)19(24)18(26)13-25/h1-10,13,19H,11-12H2
InChIKeyKTWLQJIILTZUCC-UHFFFAOYSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde
CID 139550916
2-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442297
6-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442358
4-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442387
2-[[1-[2-(4-Fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442393
2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442494
5-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456380
2-[[1-[4-(4-Fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456400
2-[2-(4-Fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174486920
2-[(4-Fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526567
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526652
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde (CID 174718140) is 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde is O=CC(=O)C1c2ccccc2CN1Cc1ccc(C=CC(F)(F)F)cc1.
What is the InChIKey of 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
The InChIKey is KTWLQJIILTZUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c21-20(22,23)10-9-14-5-7-15(8-6-14)11-24-12-16-3-1-2-4-17(16)19(24)18(26)13-25/h1-10,13,19H,11-12H2.
What are the key properties of 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde has a molecular weight of 359.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde is sourced from PubChem (CID 174718140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).