tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H21BrFNO2 — CID 155426267

IUPACtert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cccc(Br)c3F)ccc2C1
InChIInChI=1S/C20H21BrFNO2/c1-20(2,3)25-19(24)23-10-9-13-11-14(7-8-15(13)12-23)16-5-4-6-17(21)18(16)22/h4-8,11H,9-10,12H2,1-3H3
InChIKeyQFIQSJYMMBPPDR-UHFFFAOYSA-N
MW406.30 g/mol
LogP5.55
Rot. Bonds1

About tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155426267) has the molecular formula C20H21BrFNO2 and a molecular weight of 406.30 g/mol. Its IUPAC name is tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155426267
Molecular FormulaC20H21BrFNO2
Molecular Weight406.30 g/mol
Exact Mass405.07
IUPAC Nametert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cccc(Br)c3F)ccc2C1
InChIInChI=1S/C20H21BrFNO2/c1-20(2,3)25-19(24)23-10-9-13-11-14(7-8-15(13)12-23)16-5-4-6-17(21)18(16)22/h4-8,11H,9-10,12H2,1-3H3
InChIKeyQFIQSJYMMBPPDR-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184
Tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 66978350
N-Boc-6-bromomethyl-1,2,3,4-tetrahydroisoquinoline
CID 67156216
tert-butyl 7'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-2'-carboxylate
CID 68230333
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953
Tert-butyl 5-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 125424767
Tert-butyl 6-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 135179667
tert-butyl 8-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137333288
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
Tert-butyl 5-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 154877047
Tert-butyl 5-bromo-6-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 165691456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155426267) is tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cccc(Br)c3F)ccc2C1.
What is the InChIKey of tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QFIQSJYMMBPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO2/c1-20(2,3)25-19(24)23-10-9-13-11-14(7-8-15(13)12-23)16-5-4-6-17(21)18(16)22/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 406.30 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-bromo-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155426267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).