(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

C20H22BrF3N2O — CID 134478361

IUPAC(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCOc1cc(Br)ccc1C1c2ccc(N)c(C)c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C20H22BrF3N2O/c1-11-8-16-12(2)17(25)7-6-14(16)19(26(11)10-20(22,23)24)15-5-4-13(21)9-18(15)27-3/h4-7,9,11,19H,8,10,25H2,1-3H3/t11-,19?/m1/s1
InChIKeyDJLWMKHJEGDXST-AMIJKRQISA-N
MW443.31 g/mol
LogP5.25
Rot. Bonds3

About (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 134478361) has the molecular formula C20H22BrF3N2O and a molecular weight of 443.31 g/mol. Its IUPAC name is (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID134478361
Molecular FormulaC20H22BrF3N2O
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Name(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCOc1cc(Br)ccc1C1c2ccc(N)c(C)c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C20H22BrF3N2O/c1-11-8-16-12(2)17(25)7-6-14(16)19(26(11)10-20(22,23)24)15-5-4-13(21)9-18(15)27-3/h4-7,9,11,19H,8,10,25H2,1-3H3/t11-,19?/m1/s1
InChIKeyDJLWMKHJEGDXST-AMIJKRQISA-N
XLogP5.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 140865876
(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide
CID 158535008
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 163736386
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166473229
(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167202823
1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 146517867
6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-3-methoxy-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 175740413
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 158596691
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 146266963
(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 146518471
3-[(1S,3R)-6-amino-1-(5-bromo-2-pyridinyl)-5-fluoro-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropan-1-ol
CID 166473190
2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 150135432

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 134478361) is (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is COc1cc(Br)ccc1C1c2ccc(N)c(C)c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is DJLWMKHJEGDXST-AMIJKRQISA-N. The full InChI is InChI=1S/C20H22BrF3N2O/c1-11-8-16-12(2)17(25)7-6-14(16)19(26(11)10-20(22,23)24)15-5-4-13(21)9-18(15)27-3/h4-7,9,11,19H,8,10,25H2,1-3H3/t11-,19?/m1/s1.
What are the key properties of (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 443.31 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 134478361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).