[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C13H13BrF3NO3 — CID 138619108

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C13H13BrF3NO3/c14-10-3-1-2-8-6-18(5-4-9(8)10)12(20)21-11(7-19)13(15,16)17/h1-3,11,19H,4-7H2/t11-/m1/s1
InChIKeyNRFAEYWXDBVJGR-LLVKDONJSA-N
MW368.15 g/mol
LogP2.87
Rot. Bonds2

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138619108) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138619108
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C13H13BrF3NO3/c14-10-3-1-2-8-6-18(5-4-9(8)10)12(20)21-11(7-19)13(15,16)17/h1-3,11,19H,4-7H2/t11-/m1/s1
InChIKeyNRFAEYWXDBVJGR-LLVKDONJSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

US10662159, Example 17
CID 138619080
US10662159, Example 16
CID 138619155
US10662159, Example 4
CID 138619167
US10662159, Example 18
CID 138619191
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
US10662159, Example 5
CID 138619212
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
1-(5-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 18414274
1-(8-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 59463166
tert-butyl 8-bromo-4-fluoro-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 89526335
Tert-butyl 8-bromo-4,4-difluoro-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 89533789

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138619108) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCc2c(Br)cccc2C1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NRFAEYWXDBVJGR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-10-3-1-2-8-6-18(5-4-9(8)10)12(20)21-11(7-19)13(15,16)17/h1-3,11,19H,4-7H2/t11-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 368.15 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138619108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).