5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

C18H17BrFNO — CID 174539929

IUPAC5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(CN2Cc3cc(Br)cc(C)c3C2C=O)ccc1F
InChIInChI=1S/C18H17BrFNO/c1-11-5-13(3-4-16(11)20)8-21-9-14-7-15(19)6-12(2)18(14)17(21)10-22/h3-7,10,17H,8-9H2,1-2H3
InChIKeyLGSVAMAWFPZWFX-UHFFFAOYSA-N
MW362.24 g/mol
LogP4.46
Rot. Bonds3

About 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539929) has the molecular formula C18H17BrFNO and a molecular weight of 362.24 g/mol. Its IUPAC name is 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539929
Molecular FormulaC18H17BrFNO
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC Name5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(CN2Cc3cc(Br)cc(C)c3C2C=O)ccc1F
InChIInChI=1S/C18H17BrFNO/c1-11-5-13(3-4-16(11)20)8-21-9-14-7-15(19)6-12(2)18(14)17(21)10-22/h3-7,10,17H,8-9H2,1-2H3
InChIKeyLGSVAMAWFPZWFX-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 54.46
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)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one
CID 143187824
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
6-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442587

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174539929) is 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is Cc1cc(CN2Cc3cc(Br)cc(C)c3C2C=O)ccc1F.
What is the InChIKey of 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is LGSVAMAWFPZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO/c1-11-5-13(3-4-16(11)20)8-21-9-14-7-15(19)6-12(2)18(14)17(21)10-22/h3-7,10,17H,8-9H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 362.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).