1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C17H13BrF3NO2 — CID 18172403

IUPAC1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(O)ccc2C1c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H13BrF3NO2/c18-12-3-1-10(2-4-12)15-14-6-5-13(23)9-11(14)7-8-22(15)16(24)17(19,20)21/h1-6,9,15,23H,7-8H2
InChIKeyDJRKSGRNONIHEI-UHFFFAOYSA-N
MW400.19 g/mol
LogP4.19
Rot. Bonds1

About 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 18172403) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID18172403
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc(O)ccc2C1c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H13BrF3NO2/c18-12-3-1-10(2-4-12)15-14-6-5-13(23)9-11(14)7-8-22(15)16(24)17(19,20)21/h1-6,9,15,23H,7-8H2
InChIKeyDJRKSGRNONIHEI-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 18172403) is 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2cc(O)ccc2C1c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is DJRKSGRNONIHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c18-12-3-1-10(2-4-12)15-14-6-5-13(23)9-11(14)7-8-22(15)16(24)17(19,20)21/h1-6,9,15,23H,7-8H2.
What are the key properties of 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 400.19 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 18172403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).