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

C19H20ClF3N2S — CID 142248524

IUPAC4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1ccc(NSCC(F)(F)F)cc1
InChIInChI=1S/C19H20ClF3N2S/c1-12-7-14(20)8-16-17(12)9-25(2)10-18(16)13-3-5-15(6-4-13)24-26-11-19(21,22)23/h3-8,18,24H,9-11H2,1-2H3
InChIKeyAJXGVVOWSQGRID-UHFFFAOYSA-N
MW400.90 g/mol
LogP5.85
Rot. Bonds4

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

4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 142248524) has the molecular formula C19H20ClF3N2S and a molecular weight of 400.90 g/mol. Its IUPAC name is 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID142248524
Molecular FormulaC19H20ClF3N2S
Molecular Weight400.90 g/mol
Exact Mass400.10
IUPAC Name4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1ccc(NSCC(F)(F)F)cc1
InChIInChI=1S/C19H20ClF3N2S/c1-12-7-14(20)8-16-17(12)9-25(2)10-18(16)13-3-5-15(6-4-13)24-26-11-19(21,22)23/h3-8,18,24H,9-11H2,1-2H3
InChIKeyAJXGVVOWSQGRID-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline (CID 142248524) is 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1cc(Cl)cc2c1CN(C)CC2c1ccc(NSCC(F)(F)F)cc1.
What is the InChIKey of 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is AJXGVVOWSQGRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2S/c1-12-7-14(20)8-16-17(12)9-25(2)10-18(16)13-3-5-15(6-4-13)24-26-11-19(21,22)23/h3-8,18,24H,9-11H2,1-2H3.
What are the key properties of 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline?
4-(6-chloro-2,8-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 4-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 142248524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).