2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

C17H15F2NO — CID 114935408

IUPAC2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CNCc2ccccc21
InChIInChI=1S/C17H15F2NO/c18-15-6-3-7-16(19)13(15)8-17(21)14-10-20-9-11-4-1-2-5-12(11)14/h1-7,14,20H,8-10H2
InChIKeyYHJFWMPKWKHEHY-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.96
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (PubChem CID 114935408) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
PubChem CID114935408
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CNCc2ccccc21
InChIInChI=1S/C17H15F2NO/c18-15-6-3-7-16(19)13(15)8-17(21)14-10-20-9-11-4-1-2-5-12(11)14/h1-7,14,20H,8-10H2
InChIKeyYHJFWMPKWKHEHY-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573426
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
CID 116573282
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573285
2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573424
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573372
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
CID 116573369
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573359
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 65406653
N-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260736
N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260739

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (CID 114935408) is 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is O=C(Cc1c(F)cccc1F)C1CNCc2ccccc21.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The InChIKey is YHJFWMPKWKHEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c18-15-6-3-7-16(19)13(15)8-17(21)14-10-20-9-11-4-1-2-5-12(11)14/h1-7,14,20H,8-10H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone has a molecular weight of 287.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is sourced from PubChem (CID 114935408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).