5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine

C20H26F2N2O2 — CID 160708607

IUPAC5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1ccc2c(c1F)CCNC2C.COc1cccc(CCN)c1F
InChIInChI=1S/C11H14FNO.C9H12FNO/c1-7-8-3-4-10(14-2)11(12)9(8)5-6-13-7;1-12-8-4-2-3-7(5-6-11)9(8)10/h3-4,7,13H,5-6H2,1-2H3;2-4H,5-6,11H2,1H3
InChIKeyRROBCNXKOOHXGD-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.38
Rot. Bonds4

About 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine

5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine (PubChem CID 160708607) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine
PubChem CID160708607
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1ccc2c(c1F)CCNC2C.COc1cccc(CCN)c1F
InChIInChI=1S/C11H14FNO.C9H12FNO/c1-7-8-3-4-10(14-2)11(12)9(8)5-6-13-7;1-12-8-4-2-3-7(5-6-11)9(8)10/h3-4,7,13H,5-6H2,1-2H3;2-4H,5-6,11H2,1H3
InChIKeyRROBCNXKOOHXGD-UHFFFAOYSA-N
XLogP3.38
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine?
The IUPAC name of 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine (CID 160708607) is 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine.
What is the SMILES notation for 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine?
The canonical SMILES for 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine is COc1ccc2c(c1F)CCNC2C.COc1cccc(CCN)c1F.
What is the InChIKey of 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine?
The InChIKey is RROBCNXKOOHXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO.C9H12FNO/c1-7-8-3-4-10(14-2)11(12)9(8)5-6-13-7;1-12-8-4-2-3-7(5-6-11)9(8)10/h3-4,7,13H,5-6H2,1-2H3;2-4H,5-6,11H2,1H3.
What are the key properties of 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine?
5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine has a molecular weight of 364.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;2-(2-fluoro-3-methoxyphenyl)ethanamine is sourced from PubChem (CID 160708607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).