5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C13H17ClF3NO2 — CID 162334890

IUPAC5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCOc1c(OCCC(F)(F)F)ccc2c1CCNC2.Cl
InChIInChI=1S/C13H16F3NO2.ClH/c1-18-12-10-4-6-17-8-9(10)2-3-11(12)19-7-5-13(14,15)16;/h2-3,17H,4-8H2,1H3;1H
InChIKeyLAKKBWUNHDQQHX-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.09
Rot. Bonds4

About 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 162334890) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID162334890
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC Name5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCOc1c(OCCC(F)(F)F)ccc2c1CCNC2.Cl
InChIInChI=1S/C13H16F3NO2.ClH/c1-18-12-10-4-6-17-8-9(10)2-3-11(12)19-7-5-13(14,15)16;/h2-3,17H,4-8H2,1H3;1H
InChIKeyLAKKBWUNHDQQHX-UHFFFAOYSA-N
XLogP3.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline
CID 118940185
6-ethoxy-5-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 160634725
6-(2,2-difluoroethoxy)-5-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 162309445
6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83820244
5-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 83874749
5-methoxy-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 84656591
6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 83875098
5-methoxy-1,2,3,4-tetrahydro-2,6-naphthyridine;hydrochloride
CID 146585921
4-(3,3,3-trifluoropropoxy)naphthalen-1-amine
CID 64552253
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 59585598
6-(2-cyclopropylethoxy)-5-ethenyl-1,2,3,4-tetrahydroisoquinoline
CID 118966773
8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84657900

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 162334890) is 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride is COc1c(OCCC(F)(F)F)ccc2c1CCNC2.Cl.
What is the InChIKey of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is LAKKBWUNHDQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2.ClH/c1-18-12-10-4-6-17-8-9(10)2-3-11(12)19-7-5-13(14,15)16;/h2-3,17H,4-8H2,1H3;1H.
What are the key properties of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 311.73 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 162334890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).