5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline

C12H16FN — CID 166973712

IUPAC5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc(F)c2c1CCN(C)C2
InChIInChI=1S/C12H16FN/c1-3-9-4-5-12(13)11-8-14(2)7-6-10(9)11/h4-5H,3,6-8H2,1-2H3
InChIKeyCADQJEOKXUJNMZ-UHFFFAOYSA-N
MW193.26 g/mol
LogP2.38
Rot. Bonds1

About 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline

5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 166973712) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID166973712
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc(F)c2c1CCN(C)C2
InChIInChI=1S/C12H16FN/c1-3-9-4-5-12(13)11-8-14(2)7-6-10(9)11/h4-5H,3,6-8H2,1-2H3
InChIKeyCADQJEOKXUJNMZ-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 166973712) is 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline is CCc1ccc(F)c2c1CCN(C)C2.
What is the InChIKey of 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CADQJEOKXUJNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c1-3-9-4-5-12(13)11-8-14(2)7-6-10(9)11/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 193.26 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166973712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).