1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole

C17H17BrFN — CID 123570535

IUPAC1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole
SMILESCC(CC1NCc2ccccc21)c1ccc(Br)cc1F
InChIInChI=1S/C17H17BrFN/c1-11(14-7-6-13(18)9-16(14)19)8-17-15-5-3-2-4-12(15)10-20-17/h2-7,9,11,17,20H,8,10H2,1H3
InChIKeyCITBHRGTYGOBQK-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.93
Rot. Bonds3

About 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole

1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole (PubChem CID 123570535) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole
PubChem CID123570535
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole
SMILESCC(CC1NCc2ccccc21)c1ccc(Br)cc1F
InChIInChI=1S/C17H17BrFN/c1-11(14-7-6-13(18)9-16(14)19)8-17-15-5-3-2-4-12(15)10-20-17/h2-7,9,11,17,20H,8,10H2,1H3
InChIKeyCITBHRGTYGOBQK-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-bromophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260295
3-Bromo-5-methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine
CID 13194161
13-Bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
(1S,10R)-14-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene
CID 44274668
(1S,10R)-13-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene
CID 44274669
(1S,10R)-5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 44274903
(1S,10R)-6-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 44275170
trans-(1S,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145981420
trans-(1S,2R)-N-[(4-bromophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145987759
N-(4-bromobenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
CID 1825359
N-(4-bromobenzyl)-N-[2-(2-methylphenyl)ethyl]amine
CID 1825357
Phenethylamine, N-(p-bromobenzyl)-alpha-methyl-, hydrochloride, (+)-
CID 203657

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole (CID 123570535) is 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole is CC(CC1NCc2ccccc21)c1ccc(Br)cc1F.
What is the InChIKey of 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole?
The InChIKey is CITBHRGTYGOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-11(14-7-6-13(18)9-16(14)19)8-17-15-5-3-2-4-12(15)10-20-17/h2-7,9,11,17,20H,8,10H2,1H3.
What are the key properties of 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole?
1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole has a molecular weight of 334.23 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 123570535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).