1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H8BrClF3NO — CID 130119745

IUPAC1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(Cl)cc(Br)cc2C1)C(F)(F)F
InChIInChI=1S/C11H8BrClF3NO/c12-7-3-6-5-17(10(18)11(14,15)16)2-1-8(6)9(13)4-7/h3-4H,1-2,5H2
InChIKeySZZXLKSJEHNQDU-UHFFFAOYSA-N
MW342.54 g/mol
LogP3.55
Rot. Bonds

About 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 130119745) has the molecular formula C11H8BrClF3NO and a molecular weight of 342.54 g/mol. Its IUPAC name is 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID130119745
Molecular FormulaC11H8BrClF3NO
Molecular Weight342.54 g/mol
Exact Mass340.94
IUPAC Name1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(Cl)cc(Br)cc2C1)C(F)(F)F
InChIInChI=1S/C11H8BrClF3NO/c12-7-3-6-5-17(10(18)11(14,15)16)2-1-8(6)9(13)4-7/h3-4H,1-2,5H2
InChIKeySZZXLKSJEHNQDU-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 166295968
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 169186453
1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 167271379
1-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide;methane
CID 157475968
5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 166000150
7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 172557465
1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 118396260
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 130119745) is 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2c(Cl)cc(Br)cc2C1)C(F)(F)F.
What is the InChIKey of 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is SZZXLKSJEHNQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3NO/c12-7-3-6-5-17(10(18)11(14,15)16)2-1-8(6)9(13)4-7/h3-4H,1-2,5H2.
What are the key properties of 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 342.54 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 130119745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).