4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C16H22F3NO — CID 90169235

IUPAC4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC1CN(CC(F)(F)F)C(C)c2ccc(COC)cc21
InChIInChI=1S/C16H22F3NO/c1-4-13-8-20(10-16(17,18)19)11(2)14-6-5-12(9-21-3)7-15(13)14/h5-7,11,13H,4,8-10H2,1-3H3
InChIKeyOYOOWCQKQJBCLA-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.27
Rot. Bonds4

About 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 90169235) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID90169235
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC1CN(CC(F)(F)F)C(C)c2ccc(COC)cc21
InChIInChI=1S/C16H22F3NO/c1-4-13-8-20(10-16(17,18)19)11(2)14-6-5-12(9-21-3)7-15(13)14/h5-7,11,13H,4,8-10H2,1-3H3
InChIKeyOYOOWCQKQJBCLA-UHFFFAOYSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 90169235) is 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is CCC1CN(CC(F)(F)F)C(C)c2ccc(COC)cc21.
What is the InChIKey of 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is OYOOWCQKQJBCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-4-13-8-20(10-16(17,18)19)11(2)14-6-5-12(9-21-3)7-15(13)14/h5-7,11,13H,4,8-10H2,1-3H3.
What are the key properties of 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90169235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).