1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C19H19F2NO2 — CID 22643378

IUPAC1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(/C=C/c1cccc(F)c1F)NCC2
InChIInChI=1S/C19H19F2NO2/c1-23-17-10-13-8-9-22-16(14(13)11-18(17)24-2)7-6-12-4-3-5-15(20)19(12)21/h3-7,10-11,16,22H,8-9H2,1-2H3/b7-6+
InChIKeyRBXXWISDFZBTSS-VOTSOKGWSA-N
MW331.36 g/mol
LogP3.88
Rot. Bonds4

About 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 22643378) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID22643378
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(/C=C/c1cccc(F)c1F)NCC2
InChIInChI=1S/C19H19F2NO2/c1-23-17-10-13-8-9-22-16(14(13)11-18(17)24-2)7-6-12-4-3-5-15(20)19(12)21/h3-7,10-11,16,22H,8-9H2,1-2H3/b7-6+
InChIKeyRBXXWISDFZBTSS-VOTSOKGWSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 22643378) is 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(/C=C/c1cccc(F)c1F)NCC2.
What is the InChIKey of 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RBXXWISDFZBTSS-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H19F2NO2/c1-23-17-10-13-8-9-22-16(14(13)11-18(17)24-2)7-6-12-4-3-5-15(20)19(12)21/h3-7,10-11,16,22H,8-9H2,1-2H3/b7-6+.
What are the key properties of 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 331.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 22643378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).