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

C15H15F3N2S — CID 114803073

IUPAC4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole
SMILESFC(F)(F)CCc1nc(-c2ccc3c(c2)CCNC3)cs1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)5-3-14-20-13(9-21-14)11-1-2-12-8-19-6-4-10(12)7-11/h1-2,7,9,19H,3-6,8H2
InChIKeyQCNKRVQMTDERLO-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.95
Rot. Bonds3

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

4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole (PubChem CID 114803073) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole
PubChem CID114803073
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole
SMILESFC(F)(F)CCc1nc(-c2ccc3c(c2)CCNC3)cs1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)5-3-14-20-13(9-21-14)11-1-2-12-8-19-6-4-10(12)7-11/h1-2,7,9,19H,3-6,8H2
InChIKeyQCNKRVQMTDERLO-UHFFFAOYSA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.95
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-(3,3,3-trifluoropropyl)-1,3-thiazole?
The IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole (CID 114803073) is 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole.
What is the SMILES notation for 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
The canonical SMILES for 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole is FC(F)(F)CCc1nc(-c2ccc3c(c2)CCNC3)cs1.
What is the InChIKey of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
The InChIKey is QCNKRVQMTDERLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c16-15(17,18)5-3-14-20-13(9-21-14)11-1-2-12-8-19-6-4-10(12)7-11/h1-2,7,9,19H,3-6,8H2.
What are the key properties of 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole?
4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3,3,3-trifluoropropyl)-1,3-thiazole has a molecular weight of 312.36 g/mol, XLogP of 3.95, 3 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-(3,3,3-trifluoropropyl)-1,3-thiazole is sourced from PubChem (CID 114803073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).