4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole

C14H13F3N2S — CID 114803061

IUPAC4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESFC(F)(F)Cc1nc(-c2ccc3c(c2)CCNC3)cs1
InChIInChI=1S/C14H13F3N2S/c15-14(16,17)6-13-19-12(8-20-13)10-1-2-11-7-18-4-3-9(11)5-10/h1-2,5,8,18H,3-4,6-7H2
InChIKeyCRZKKRWIDIBOER-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.56
Rot. Bonds2

About 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole

4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole (PubChem CID 114803061) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole
PubChem CID114803061
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESFC(F)(F)Cc1nc(-c2ccc3c(c2)CCNC3)cs1
InChIInChI=1S/C14H13F3N2S/c15-14(16,17)6-13-19-12(8-20-13)10-1-2-11-7-18-4-3-9(11)5-10/h1-2,5,8,18H,3-4,6-7H2
InChIKeyCRZKKRWIDIBOER-UHFFFAOYSA-N
XLogP3.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole (CID 114803061) is 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole.
What is the SMILES notation for 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The canonical SMILES for 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole is FC(F)(F)Cc1nc(-c2ccc3c(c2)CCNC3)cs1.
What is the InChIKey of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The InChIKey is CRZKKRWIDIBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c15-14(16,17)6-13-19-12(8-20-13)10-1-2-11-7-18-4-3-9(11)5-10/h1-2,5,8,18H,3-4,6-7H2.
What are the key properties of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole has a molecular weight of 298.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole is sourced from PubChem (CID 114803061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).