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

C13H16F3NO2 — CID 118940185

IUPAC5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1c(OCCC(F)(F)F)ccc2c1CCNC2
InChIInChI=1S/C13H16F3NO2/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
InChIKeyWEGMAFONJZXXJC-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.67
Rot. Bonds4

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

5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 118940185) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline
PubChem CID118940185
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1c(OCCC(F)(F)F)ccc2c1CCNC2
InChIInChI=1S/C13H16F3NO2/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
InChIKeyWEGMAFONJZXXJC-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.67
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;hydrochloride
CID 162334890
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
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
5-bromo-6-[(2,2-difluorocyclopropyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 118939081

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline (CID 118940185) is 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline is COc1c(OCCC(F)(F)F)ccc2c1CCNC2.
What is the InChIKey of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WEGMAFONJZXXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/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.
What are the key properties of 5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline?
5-methoxy-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 275.27 g/mol, XLogP of 2.67, 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 is sourced from PubChem (CID 118940185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).