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

C17H15BrFNO — CID 116612533

IUPAC2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)c1cccc2c1CCNC2
InChIInChI=1S/C17H15BrFNO/c18-15-8-11(4-5-16(15)19)9-17(21)14-3-1-2-12-10-20-7-6-13(12)14/h1-5,8,20H,6-7,9-10H2
InChIKeyJYFSDZCQHLCBBU-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.66
Rot. Bonds3

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

2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone (PubChem CID 116612533) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
PubChem CID116612533
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)c1cccc2c1CCNC2
InChIInChI=1S/C17H15BrFNO/c18-15-8-11(4-5-16(15)19)9-17(21)14-3-1-2-12-10-20-7-6-13(12)14/h1-5,8,20H,6-7,9-10H2
InChIKeyJYFSDZCQHLCBBU-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612555
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 103052474
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313
2-(2,5-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612566
(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612505
1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
CID 116612471
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one
CID 116612476
N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558024
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
2-(3-bromo-4-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 115736473
2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612571

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone (CID 116612533) is 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone is O=C(Cc1ccc(F)c(Br)c1)c1cccc2c1CCNC2.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The InChIKey is JYFSDZCQHLCBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c18-15-8-11(4-5-16(15)19)9-17(21)14-3-1-2-12-10-20-7-6-13(12)14/h1-5,8,20H,6-7,9-10H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone has a molecular weight of 348.22 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone is sourced from PubChem (CID 116612533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).