1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol

C19H17F3N2OS — CID 42948588

IUPAC1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol
SMILESCc1cc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc2c1NCCC2
InChIInChI=1S/C19H17F3N2OS/c1-11-9-13(10-12-5-4-8-23-16(11)12)18(25,19(20,21)22)17-24-14-6-2-3-7-15(14)26-17/h2-3,6-7,9-10,23,25H,4-5,8H2,1H3
InChIKeyYEBRHMSTOLTIGJ-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.76
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol

1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol (PubChem CID 42948588) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol
PubChem CID42948588
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol
SMILESCc1cc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc2c1NCCC2
InChIInChI=1S/C19H17F3N2OS/c1-11-9-13(10-12-5-4-8-23-16(11)12)18(25,19(20,21)22)17-24-14-6-2-3-7-15(14)26-17/h2-3,6-7,9-10,23,25H,4-5,8H2,1H3
InChIKeyYEBRHMSTOLTIGJ-UHFFFAOYSA-N
XLogP4.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol with MolForge

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Related Compounds

1-(1,3-Benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 52947599
5-Fluoro-2-(4'-amino-3'-(hydroxymethyl)phenyl)benzothiazole
CID 402863
7-[1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 17551474
1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol
CID 42883456
1-(4-Amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17412546
1-(1,3-Benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol
CID 42948587
1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol
CID 42952173
1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoro-1-(6-methyl-1,2,3,4-tetrahydroquinolin-8-yl)ethanol
CID 47079782
1-(2-Amino-4-pyrrolidin-1-ylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 101507255
1-(1-Amino-5,6,7,8-tetrahydronaphthalen-2-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 101507256
1-(4-Aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 134832657
1-(2-Aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 134832658

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol (CID 42948588) is 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol is Cc1cc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc2c1NCCC2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
The InChIKey is YEBRHMSTOLTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c1-11-9-13(10-12-5-4-8-23-16(11)12)18(25,19(20,21)22)17-24-14-6-2-3-7-15(14)26-17/h2-3,6-7,9-10,23,25H,4-5,8H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol has a molecular weight of 378.42 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(8-methyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanol is sourced from PubChem (CID 42948588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).