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

C16H13BrF3N — CID 171369210

IUPAC5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESFC(F)(F)c1ccc(CN2Cc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C16H13BrF3N/c17-15-6-3-12-9-21(10-13(12)7-15)8-11-1-4-14(5-2-11)16(18,19)20/h1-7H,8-10H2
InChIKeyNIJCVHBXYKAABY-UHFFFAOYSA-N
MW356.19 g/mol
LogP4.98
Rot. Bonds2

About 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 171369210) has the molecular formula C16H13BrF3N and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
PubChem CID171369210
Molecular FormulaC16H13BrF3N
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESFC(F)(F)c1ccc(CN2Cc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C16H13BrF3N/c17-15-6-3-12-9-21(10-13(12)7-15)8-11-1-4-14(5-2-11)16(18,19)20/h1-7H,8-10H2
InChIKeyNIJCVHBXYKAABY-UHFFFAOYSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-2-prop-2-ynyl-1,3-dihydroisoindole
CID 83520986
5-Bromoisoindoline
CID 14795871
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole
CID 18629358
5-bromo-2,3-dihydro-1H-isoindole hydrochloride
CID 49853471
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole hydrochloride
CID 92134872
5-bromo-6-fluoro-2,3-dihydro-1H-isoindole hydrochloride
CID 118482500
2-Benzyl-4-bromo-2,3-dihydro-1H-isoindole
CID 52988158
6-Bromo-4-fluoro-2-trityl-1,3-dihydroisoindole
CID 18629364
2-Benzyl-4-bromo-7-fluoroisoindoline
CID 57431196
1-[1-[4-(4-Bromo-3,5-difluorophenyl)phenyl]ethyl]pyrrolidine
CID 60046861
1-[1-(4'-Bromo-3'-fluoro-biphenyl-4-yl)-ethyl]-pyrrolidine
CID 60046867
1-[1-(4'-Bromo-2',5'-difluoro-biphenyl-4-yl)-ethyl]-pyrrolidine
CID 60046878

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (CID 171369210) is 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is FC(F)(F)c1ccc(CN2Cc3ccc(Br)cc3C2)cc1.
What is the InChIKey of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is NIJCVHBXYKAABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N/c17-15-6-3-12-9-21(10-13(12)7-15)8-11-1-4-14(5-2-11)16(18,19)20/h1-7H,8-10H2.
What are the key properties of 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 356.19 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 171369210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).