1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline

C11H12FN — CID 83359841

IUPAC1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESC=CC1NCCc2c(F)cccc21
InChIInChI=1S/C11H12FN/c1-2-11-9-4-3-5-10(12)8(9)6-7-13-11/h2-5,11,13H,1,6-7H2
InChIKeyNYGBAFJPKWXYBF-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.20
Rot. Bonds1

About 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline

1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 83359841) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID83359841
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESC=CC1NCCc2c(F)cccc21
InChIInChI=1S/C11H12FN/c1-2-11-9-4-3-5-10(12)8(9)6-7-13-11/h2-5,11,13H,1,6-7H2
InChIKeyNYGBAFJPKWXYBF-UHFFFAOYSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 62374085
2-(5-fluoro-3,4-dihydro-1H-isochromen-1-yl)azetidine
CID 145138550
1-ethenyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 83358351
1-ethenyl-2,3-dihydro-1H-isoindole
CID 89142586
4-fluoro-2,3-dihydro-1H-indene-1-thiol
CID 83070034
5-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 70259099
5-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115058068
4-fluoro-2,3-dihydro-1H-inden-1-amine;methanamine
CID 175262813
(1R)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 129380109
7,12-difluoro-2-propyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 20642739
(2R)-2-(3-fluoro-2-methylphenyl)aziridine
CID 55263754
2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetaldehyde
CID 112546957

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline (CID 83359841) is 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline is C=CC1NCCc2c(F)cccc21.
What is the InChIKey of 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NYGBAFJPKWXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-2-11-9-4-3-5-10(12)8(9)6-7-13-11/h2-5,11,13H,1,6-7H2.
What are the key properties of 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 177.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 83359841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).