2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride

C19H16ClF3N2O — CID 172633402

IUPAC2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc(-c2ccc(-c3ncco3)c3c2CCNC3)cc1
InChIInChI=1S/C19H15F3N2O.ClH/c20-19(21,22)13-3-1-12(2-4-13)14-5-6-16(18-24-9-10-25-18)17-11-23-8-7-15(14)17;/h1-6,9-10,23H,7-8,11H2;1H
InChIKeyGJYBGHOYFHYGMI-UHFFFAOYSA-N
MW380.80 g/mol
LogP5.09
Rot. Bonds2

About 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride

2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride (PubChem CID 172633402) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride
PubChem CID172633402
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc(-c2ccc(-c3ncco3)c3c2CCNC3)cc1
InChIInChI=1S/C19H15F3N2O.ClH/c20-19(21,22)13-3-1-12(2-4-13)14-5-6-16(18-24-9-10-25-18)17-11-23-8-7-15(14)17;/h1-6,9-10,23H,7-8,11H2;1H
InChIKeyGJYBGHOYFHYGMI-UHFFFAOYSA-N
XLogP5.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride?
The IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride (CID 172633402) is 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride.
What is the SMILES notation for 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride?
The canonical SMILES for 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride is Cl.FC(F)(F)c1ccc(-c2ccc(-c3ncco3)c3c2CCNC3)cc1.
What is the InChIKey of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride?
The InChIKey is GJYBGHOYFHYGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O.ClH/c20-19(21,22)13-3-1-12(2-4-13)14-5-6-16(18-24-9-10-25-18)17-11-23-8-7-15(14)17;/h1-6,9-10,23H,7-8,11H2;1H.
What are the key properties of 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride?
2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride has a molecular weight of 380.80 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-1,3-oxazole;hydrochloride is sourced from PubChem (CID 172633402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).