[1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate

C16H18F3NO2 — CID 15339719

IUPAC[1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C1=NCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-15(2,3)14(21)22-13(16(17,18)19)12-11-7-5-4-6-10(11)8-9-20-12/h4-7,13H,8-9H2,1-3H3
InChIKeySWZNFEXHDMRMPZ-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.55
Rot. Bonds2

About [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate

[1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate (PubChem CID 15339719) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate
PubChem CID15339719
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name[1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C1=NCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-15(2,3)14(21)22-13(16(17,18)19)12-11-7-5-4-6-10(11)8-9-20-12/h4-7,13H,8-9H2,1-3H3
InChIKeySWZNFEXHDMRMPZ-UHFFFAOYSA-N
XLogP3.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate (CID 15339719) is [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C1=NCCc2ccccc21)C(F)(F)F.
What is the InChIKey of [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate?
The InChIKey is SWZNFEXHDMRMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-15(2,3)14(21)22-13(16(17,18)19)12-11-7-5-4-6-10(11)8-9-20-12/h4-7,13H,8-9H2,1-3H3.
What are the key properties of [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate?
[1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate has a molecular weight of 313.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroisoquinolin-1-yl)-2,2,2-trifluoroethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).