5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline

C13H16F3NO — CID 106779765

IUPAC5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cccc2c1CCNC2CCC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-18-12-4-2-3-9-10(12)6-8-17-11(9)5-7-13(14,15)16/h2-4,11,17H,5-8H2,1H3
InChIKeyYFBZYOXJRQWNDQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.22
Rot. Bonds3

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

5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 106779765) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID106779765
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cccc2c1CCNC2CCC(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-18-12-4-2-3-9-10(12)6-8-17-11(9)5-7-13(14,15)16/h2-4,11,17H,5-8H2,1H3
InChIKeyYFBZYOXJRQWNDQ-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methoxy-1-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106781714
1-(difluoromethyl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84723493
1-[(2,5-dimethylphenyl)methyl]-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777920
5-methoxy-1-[(1-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 107054750
1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106779751
1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278
6,7-dimethoxy-1-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106777713
7-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinoline
CID 83887769
8-methoxy-1-propyl-1,2,3,4-tetrahydroisoquinoline
CID 67538348
1-(2-ethoxyethyl)-5-methyl-1,2,3,4-tetrahydroisoquinoline
CID 150484308
1-(3-chloro-1-benzothiophen-2-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 71115940
1-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine
CID 10684798

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline (CID 106779765) is 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline is COc1cccc2c1CCNC2CCC(F)(F)F.
What is the InChIKey of 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YFBZYOXJRQWNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-18-12-4-2-3-9-10(12)6-8-17-11(9)5-7-13(14,15)16/h2-4,11,17H,5-8H2,1H3.
What are the key properties of 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline?
5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 259.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 106779765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).