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

C24H26Br2F6N2O2 — CID 157475968

IUPAC1-(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
SMILESC.Cc1cc(Br)cc2c1CCN(C(=O)C(F)(F)F)C2.Cc1cc(Br)ccc1CCNC(=O)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO.C11H11BrF3NO.CH4/c1-7-4-9(13)5-8-6-17(3-2-10(7)8)11(18)12(14,15)16;1-7-6-9(12)3-2-8(7)4-5-16-10(17)11(13,14)15;/h4-5H,2-3,6H2,1H3;2-3,6H,4-5H2,1H3,(H,16,17);1H4
InChIKeyBVPBHXPQFOYTPW-UHFFFAOYSA-N
MW648.28 g/mol
LogP6.82
Rot. Bonds3

About 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

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 (PubChem CID 157475968) has the molecular formula C24H26Br2F6N2O2 and a molecular weight of 648.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157475968
Molecular FormulaC24H26Br2F6N2O2
Molecular Weight648.28 g/mol
Exact Mass646.03
IUPAC Name1-(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
SMILESC.Cc1cc(Br)cc2c1CCN(C(=O)C(F)(F)F)C2.Cc1cc(Br)ccc1CCNC(=O)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO.C11H11BrF3NO.CH4/c1-7-4-9(13)5-8-6-17(3-2-10(7)8)11(18)12(14,15)16;1-7-6-9(12)3-2-8(7)4-5-16-10(17)11(13,14)15;/h4-5H,2-3,6H2,1H3;2-3,6H,4-5H2,1H3,(H,16,17);1H4
InChIKeyBVPBHXPQFOYTPW-UHFFFAOYSA-N
XLogP6.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.28
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 169186453
4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
CID 122529547
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
CID 91369268
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 167271379
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 135263825
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cc(Br)cc2c1CCN(C(=O)C(F)(F)F)C2.Cc1cc(Br)ccc1CCNC(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BVPBHXPQFOYTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO.C11H11BrF3NO.CH4/c1-7-4-9(13)5-8-6-17(3-2-10(7)8)11(18)12(14,15)16;1-7-6-9(12)3-2-8(7)4-5-16-10(17)11(13,14)15;/h4-5H,2-3,6H2,1H3;2-3,6H,4-5H2,1H3,(H,16,17);1H4.
What are the key properties of 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?
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 has a molecular weight of 648.28 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157475968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).