5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

C17H15BrFNO — CID 174526590

IUPAC5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1cccc(F)c1)C2
InChIInChI=1S/C17H15BrFNO/c1-11-5-14(18)7-13-9-20(16(10-21)17(11)13)8-12-3-2-4-15(19)6-12/h2-7,10,16H,8-9H2,1H3
InChIKeyYOYMSSRRPDGACG-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.15
Rot. Bonds3

About 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526590) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526590
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1cccc(F)c1)C2
InChIInChI=1S/C17H15BrFNO/c1-11-5-14(18)7-13-9-20(16(10-21)17(11)13)8-12-3-2-4-15(19)6-12/h2-7,10,16H,8-9H2,1H3
InChIKeyYOYMSSRRPDGACG-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.15
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

5-bromo-2-[(2-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949427
5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949431
5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949433
5-bromo-2-[(1R)-1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
CID 57949616
5-bromo-2-[(4-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949691
5-bromo-2-[(1S)-1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
CID 57949776
5-bromo-2-[1-(4-fluorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
CID 76655530
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-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-(4-Bromophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)ethanone
CID 121244428
5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one
CID 143187824

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174526590) is 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is Cc1cc(Br)cc2c1C(C=O)N(Cc1cccc(F)c1)C2.
What is the InChIKey of 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is YOYMSSRRPDGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-11-5-14(18)7-13-9-20(16(10-21)17(11)13)8-12-3-2-4-15(19)6-12/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 348.22 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).