1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C12H11BrF3NO — CID 169186453

IUPAC1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCc1c(Br)ccc2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H11BrF3NO/c1-7-9-4-5-17(11(18)12(14,15)16)6-8(9)2-3-10(7)13/h2-3H,4-6H2,1H3
InChIKeyPTNDPNKIQRNYSO-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.20
Rot. Bonds

About 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 169186453) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID169186453
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCc1c(Br)ccc2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H11BrF3NO/c1-7-9-4-5-17(11(18)12(14,15)16)6-8(9)2-3-10(7)13/h2-3H,4-6H2,1H3
InChIKeyPTNDPNKIQRNYSO-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
CID 18348489
7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 172557465
1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 167271379
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
CID 91369268
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 166000150
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 169186453) is 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is Cc1c(Br)ccc2c1CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is PTNDPNKIQRNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-7-9-4-5-17(11(18)12(14,15)16)6-8(9)2-3-10(7)13/h2-3H,4-6H2,1H3.
What are the key properties of 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 322.12 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 169186453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).