2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone

C17H15BrFNO — CID 116561991

IUPAC2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
SMILESO=C(Cc1cc(F)cc(Br)c1)C1NCCc2ccccc21
InChIInChI=1S/C17H15BrFNO/c18-13-7-11(8-14(19)10-13)9-16(21)17-15-4-2-1-3-12(15)5-6-20-17/h1-4,7-8,10,17,20H,5-6,9H2
InChIKeyYHLGBZKFWWISQP-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.59
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone

2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone (PubChem CID 116561991) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
PubChem CID116561991
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
SMILESO=C(Cc1cc(F)cc(Br)c1)C1NCCc2ccccc21
InChIInChI=1S/C17H15BrFNO/c18-13-7-11(8-14(19)10-13)9-16(21)17-15-4-2-1-3-12(15)5-6-20-17/h1-4,7-8,10,17,20H,5-6,9H2
InChIKeyYHLGBZKFWWISQP-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone (CID 116561991) is 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone is O=C(Cc1cc(F)cc(Br)c1)C1NCCc2ccccc21.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone?
The InChIKey is YHLGBZKFWWISQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c18-13-7-11(8-14(19)10-13)9-16(21)17-15-4-2-1-3-12(15)5-6-20-17/h1-4,7-8,10,17,20H,5-6,9H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone?
2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone has a molecular weight of 348.22 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone is sourced from PubChem (CID 116561991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).