2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde

C16H13BrFNO — CID 90284728

IUPAC2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
SMILESO=CC(c1ccc(Br)c(F)c1)N1Cc2ccccc2C1
InChIInChI=1S/C16H13BrFNO/c17-14-6-5-11(7-15(14)18)16(10-20)19-8-12-3-1-2-4-13(12)9-19/h1-7,10,16H,8-9H2
InChIKeyQKEFRVMMXZBALG-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.84
Rot. Bonds3

About 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde

2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde (PubChem CID 90284728) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
PubChem CID90284728
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
SMILESO=CC(c1ccc(Br)c(F)c1)N1Cc2ccccc2C1
InChIInChI=1S/C16H13BrFNO/c17-14-6-5-11(7-15(14)18)16(10-20)19-8-12-3-1-2-4-13(12)9-19/h1-7,10,16H,8-9H2
InChIKeyQKEFRVMMXZBALG-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-3-fluorophenyl)-1-(isoindolin-2-yl)ethanone
CID 90283771
2-(4-Bromo-2-fluorophenyl)-1-(isoindolin-2-yl)ethanone
CID 90284005
2-[Bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
CID 118956633
2-(4-Bromophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)ethanone
CID 121244428
6-Bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050557
6-Bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050821
2-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442297
2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442494
6-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442587
5-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456447
2-[(4-Fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526567
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde (CID 90284728) is 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde is O=CC(c1ccc(Br)c(F)c1)N1Cc2ccccc2C1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
The InChIKey is QKEFRVMMXZBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c17-14-6-5-11(7-15(14)18)16(10-20)19-8-12-3-1-2-4-13(12)9-19/h1-7,10,16H,8-9H2.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde has a molecular weight of 334.19 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde is sourced from PubChem (CID 90284728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).