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

C18H15F3N2OS — CID 42883456

IUPAC1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol
SMILESOC(c1ccc2c(c1)CCCN2)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H15F3N2OS/c19-18(20,21)17(24,16-23-14-5-1-2-6-15(14)25-16)12-7-8-13-11(10-12)4-3-9-22-13/h1-2,5-8,10,22,24H,3-4,9H2
InChIKeySRVKAJTVJNVCBS-UHFFFAOYSA-N
MW364.39 g/mol
LogP4.45
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol (PubChem CID 42883456) has the molecular formula C18H15F3N2OS and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol
PubChem CID42883456
Molecular FormulaC18H15F3N2OS
Molecular Weight364.39 g/mol
Exact Mass364.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol
SMILESOC(c1ccc2c(c1)CCCN2)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H15F3N2OS/c19-18(20,21)17(24,16-23-14-5-1-2-6-15(14)25-16)12-7-8-13-11(10-12)4-3-9-22-13/h1-2,5-8,10,22,24H,3-4,9H2
InChIKeySRVKAJTVJNVCBS-UHFFFAOYSA-N
XLogP4.45
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol (CID 42883456) is 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(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-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol is OC(c1ccc2c(c1)CCCN2)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
The InChIKey is SRVKAJTVJNVCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS/c19-18(20,21)17(24,16-23-14-5-1-2-6-15(14)25-16)12-7-8-13-11(10-12)4-3-9-22-13/h1-2,5-8,10,22,24H,3-4,9H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol?
1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol has a molecular weight of 364.39 g/mol, XLogP of 4.45, 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-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol is sourced from PubChem (CID 42883456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).