6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

C16H12BrClF3N — CID 151278709

IUPAC6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESFC(F)(F)c1ccc(CN2Cc3cc(Br)cc(Cl)c3C2)cc1
InChIInChI=1S/C16H12BrClF3N/c17-13-5-11-8-22(9-14(11)15(18)6-13)7-10-1-3-12(4-2-10)16(19,20)21/h1-6H,7-9H2
InChIKeyNXXLWAFZGUMCMT-UHFFFAOYSA-N
MW390.63 g/mol
LogP5.64
Rot. Bonds2

About 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 151278709) has the molecular formula C16H12BrClF3N and a molecular weight of 390.63 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
PubChem CID151278709
Molecular FormulaC16H12BrClF3N
Molecular Weight390.63 g/mol
Exact Mass388.98
IUPAC Name6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESFC(F)(F)c1ccc(CN2Cc3cc(Br)cc(Cl)c3C2)cc1
InChIInChI=1S/C16H12BrClF3N/c17-13-5-11-8-22(9-14(11)15(18)6-13)7-10-1-3-12(4-2-10)16(19,20)21/h1-6H,7-9H2
InChIKeyNXXLWAFZGUMCMT-UHFFFAOYSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 139382845
4-Chloro-6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 149909661
6-Bromo-4-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
CID 150171538
1-(6-Bromo-4-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
CID 171615138
5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546
6-bromo-2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 176884682
1-(4-bromo-2-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 116074671
5-Bromo-2-(2-(trifluoromethyl)benzyl)isoindoline
CID 171369199
5-Bromo-2-(4-(trifluoromethyl)benzyl)isoindoline
CID 171369210
5-Bromo-2-(2-fluoro-4-(trifluoromethyl)benzyl)isoindoline
CID 171369211
1-((3'-Bromo-2'-chloro-[1,1'-biphenyl]-4-yl)methyl)-3,3-difluoropyrrolidine
CID 171934637
1-Benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine
CID 67512772

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (CID 151278709) is 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is FC(F)(F)c1ccc(CN2Cc3cc(Br)cc(Cl)c3C2)cc1.
What is the InChIKey of 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is NXXLWAFZGUMCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF3N/c17-13-5-11-8-22(9-14(11)15(18)6-13)7-10-1-3-12(4-2-10)16(19,20)21/h1-6H,7-9H2.
What are the key properties of 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 390.63 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 151278709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).