3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline

C19H20ClF3N2S — CID 142248522

IUPAC3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(Cl)c2c(c1)C(c1cccc(NSCC(F)(F)F)c1)CN(C)C2
InChIInChI=1S/C19H20ClF3N2S/c1-12-6-15-16(9-25(2)10-17(15)18(20)7-12)13-4-3-5-14(8-13)24-26-11-19(21,22)23/h3-8,16,24H,9-11H2,1-2H3
InChIKeyKXHSYKKUTTUAJO-UHFFFAOYSA-N
MW400.90 g/mol
LogP5.85
Rot. Bonds4

About 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline

3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 142248522) has the molecular formula C19H20ClF3N2S and a molecular weight of 400.90 g/mol. Its IUPAC name is 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID142248522
Molecular FormulaC19H20ClF3N2S
Molecular Weight400.90 g/mol
Exact Mass400.10
IUPAC Name3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(Cl)c2c(c1)C(c1cccc(NSCC(F)(F)F)c1)CN(C)C2
InChIInChI=1S/C19H20ClF3N2S/c1-12-6-15-16(9-25(2)10-17(15)18(20)7-12)13-4-3-5-14(8-13)24-26-11-19(21,22)23/h3-8,16,24H,9-11H2,1-2H3
InChIKeyKXHSYKKUTTUAJO-UHFFFAOYSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline with MolForge

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Related Compounds

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10114074
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115015
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 10115016
N-[3-(6-amino-8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 89200425
8-chloro-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 89200460
3-[2-Chloro-4-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-methylphenyl]-2-fluoroaniline
CID 134344009
3-chloro-4-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]aniline
CID 137531560
3-chloro-4-[[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]aniline
CID 137531566
3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]aniline
CID 137531686
2-(3-chloro-5-methylphenyl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 141206668
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
CID 142248515
4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
CID 142248524

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline (CID 142248522) is 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1cc(Cl)c2c(c1)C(c1cccc(NSCC(F)(F)F)c1)CN(C)C2.
What is the InChIKey of 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is KXHSYKKUTTUAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2S/c1-12-6-15-16(9-25(2)10-17(15)18(20)7-12)13-4-3-5-14(8-13)24-26-11-19(21,22)23/h3-8,16,24H,9-11H2,1-2H3.
What are the key properties of 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 400.90 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 142248522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).