6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole

C27H21BrFN — CID 18629364

IUPAC6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole
SMILESFc1cc(Br)cc2c1CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H21BrFN/c28-24-16-20-18-30(19-25(20)26(29)17-24)27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17H,18-19H2
InChIKeyGJVUVXWZRHAVLW-UHFFFAOYSA-N
MW458.37 g/mol
LogP6.90
Rot. Bonds4

About 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole

6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole (PubChem CID 18629364) has the molecular formula C27H21BrFN and a molecular weight of 458.37 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole.

Molecular Properties

Compound Name6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole
PubChem CID18629364
Molecular FormulaC27H21BrFN
Molecular Weight458.37 g/mol
Exact Mass457.08
IUPAC Name6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole
SMILESFc1cc(Br)cc2c1CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H21BrFN/c28-24-16-20-18-30(19-25(20)26(29)17-24)27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17H,18-19H2
InChIKeyGJVUVXWZRHAVLW-UHFFFAOYSA-N
XLogP6.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(R)-5-Bromo-1-methyl-2-tritylisoindoline
CID 53897714
rac-(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine
CID 134499174
7-Bromo-2-trityl-1,2,3,4-tetrahydroisoquinoline
CID 10623588
2-Benzyl-4-bromo-7-fluoroisoindoline
CID 57431196
(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 146271510
2-Benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole
CID 146447982
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 147208898
(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 147436442
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 148401789
(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 149063345
2-[3-(4-Bromo-2,5-difluorophenyl)cyclopentyl]-1,3-dihydroisoindole
CID 150467863
4-Bromo-2-[3-(3-fluorophenyl)propyl]-1,3-dihydroisoindole
CID 150527548

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole?
The IUPAC name of 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole (CID 18629364) is 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole.
What is the SMILES notation for 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole?
The canonical SMILES for 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole is Fc1cc(Br)cc2c1CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole?
The InChIKey is GJVUVXWZRHAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN/c28-24-16-20-18-30(19-25(20)26(29)17-24)27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17H,18-19H2.
What are the key properties of 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole?
6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole has a molecular weight of 458.37 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2-trityl-1,3-dihydroisoindole is sourced from PubChem (CID 18629364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).