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

C16H12BrF4N — CID 171369211

IUPAC5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESFc1cc(C(F)(F)F)ccc1CN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C16H12BrF4N/c17-14-4-2-10-7-22(9-12(10)5-14)8-11-1-3-13(6-15(11)18)16(19,20)21/h1-6H,7-9H2
InChIKeyDVFFDXFHBFYLHF-UHFFFAOYSA-N
MW374.18 g/mol
LogP5.12
Rot. Bonds2

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

5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 171369211) has the molecular formula C16H12BrF4N and a molecular weight of 374.18 g/mol. Its IUPAC name is 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
PubChem CID171369211
Molecular FormulaC16H12BrF4N
Molecular Weight374.18 g/mol
Exact Mass373.01
IUPAC Name5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESFc1cc(C(F)(F)F)ccc1CN1Cc2ccc(Br)cc2C1
InChIInChI=1S/C16H12BrF4N/c17-14-4-2-10-7-22(9-12(10)5-14)8-11-1-3-13(6-15(11)18)16(19,20)21/h1-6H,7-9H2
InChIKeyDVFFDXFHBFYLHF-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.18
LogP ≤ 55.12
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
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole
CID 18629358
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
1-[(4-Bromophenyl)methyl]-2-(4-fluorophenyl)pyrrolidine
CID 20895911
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
1-[1-(4'-Bromo-2'-fluorobiphenyl-4-yl)-ethyl]-pyrrolidine
CID 60046880

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (CID 171369211) is 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is Fc1cc(C(F)(F)F)ccc1CN1Cc2ccc(Br)cc2C1.
What is the InChIKey of 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is DVFFDXFHBFYLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF4N/c17-14-4-2-10-7-22(9-12(10)5-14)8-11-1-3-13(6-15(11)18)16(19,20)21/h1-6H,7-9H2.
What are the key properties of 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 374.18 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 171369211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).