2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C19H16F3NO2 — CID 174901293

IUPAC2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1C(CC(F)F)c1ccccc1F
InChIInChI=1S/C19H16F3NO2/c20-15-8-4-3-7-14(15)16(9-18(21)22)23-10-12-5-1-2-6-13(12)19(23)17(25)11-24/h1-8,11,16,18-19H,9-10H2
InChIKeyAXMNABSZWAKHAO-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.85
Rot. Bonds6

About 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174901293) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174901293
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1C(CC(F)F)c1ccccc1F
InChIInChI=1S/C19H16F3NO2/c20-15-8-4-3-7-14(15)16(9-18(21)22)23-10-12-5-1-2-6-13(12)19(23)17(25)11-24/h1-8,11,16,18-19H,9-10H2
InChIKeyAXMNABSZWAKHAO-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.85
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

2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
1-Benzyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbaldehyde
CID 21758313
2-(S)-[bis-(2-methylbenzyl)-amino]-3-(3,5-difluorophenyl)-propionaldehyde
CID 86614992
3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
CID 87419329
2-[Bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal
CID 87585912
4-(1,3-Dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one
CID 134189096
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174901293) is 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1C(CC(F)F)c1ccccc1F.
What is the InChIKey of 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is AXMNABSZWAKHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c20-15-8-4-3-7-14(15)16(9-18(21)22)23-10-12-5-1-2-6-13(12)19(23)17(25)11-24/h1-8,11,16,18-19H,9-10H2.
What are the key properties of 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 347.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,3-difluoro-1-(2-fluorophenyl)propyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174901293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).