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

C12H11BrF3NO — CID 135263825

IUPAC1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)Cc2cc(Br)ccc21
InChIInChI=1S/C12H11BrF3NO/c1-7-5-17(11(18)12(14,15)16)6-8-4-9(13)2-3-10(7)8/h2-4,7H,5-6H2,1H3
InChIKeyRHFIGQJDLRNQEI-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.46
Rot. Bonds

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

1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 135263825) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID135263825
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)Cc2cc(Br)ccc21
InChIInChI=1S/C12H11BrF3NO/c1-7-5-17(11(18)12(14,15)16)6-8-4-9(13)2-3-10(7)8/h2-4,7H,5-6H2,1H3
InChIKeyRHFIGQJDLRNQEI-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 135263825) is 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is CC1CN(C(=O)C(F)(F)F)Cc2cc(Br)ccc21.
What is the InChIKey of 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is RHFIGQJDLRNQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-7-5-17(11(18)12(14,15)16)6-8-4-9(13)2-3-10(7)8/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 322.12 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 135263825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).